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Showing metabocard for 1H-Pyrrolo[2,1-c][1,4]thiazine (HMDB0040229)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:45:57 UTC
Update Date2023-02-21 17:27:59 UTC
HMDB IDHMDB0040229
Secondary Accession Numbers
  • HMDB40229
Metabolite Identification
Common Name1H-Pyrrolo[2,1-c][1,4]thiazine
Description1H-Pyrrolo[2,1-c][1,4]thiazine belongs to the class of organic compounds known as 1,4-thiazines. These are organic compounds containing 1,4-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 4 respectively, as well as two double bonds. Based on a literature review very few articles have been published on 1H-Pyrrolo[2,1-c][1,4]thiazine.
Structure
Data?1677000479
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040229 (1H-Pyrrolo[2,1-c][1,4]thiazine)


  Mrv0541 05061311422D          

  9 10  0  0  0  0            999 V2000
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  4  2  0  0  0  0
  7  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0040229 (1H-Pyrrolo[2,1-c][1,4]thiazine)

HMDB0040229
     RDKit          3D
1H-Pyrrolo[2,1-c][1,4]thiazine
 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.3161    0.7623   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    1.3673   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.6677   -0.0603 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    1.2464   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    0.2856    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -0.8953    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -0.6384    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292   -1.6911    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -0.9861   -0.0508 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227    1.3106   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    2.4440   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    2.2869   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    0.4070    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -1.8901    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -2.3135    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265   -2.3632   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
  7  3  1  0
  1 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
  8 16  1  0
M  END
Download

3D SDF for HMDB0040229 (1H-Pyrrolo[2,1-c][1,4]thiazine)


  Mrv0541 05061311422D          

  9 10  0  0  0  0            999 V2000
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  4  2  0  0  0  0
  7  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040229

> <DATABASE_NAME>
hmdb

> <SMILES>
C1SC=CN2C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NS/c1-2-7-6-9-5-4-8(7)3-1/h1-5H,6H2

> <INCHI_KEY>
LMFZCLWJOUSWGP-UHFFFAOYSA-N

> <FORMULA>
C7H7NS

> <MOLECULAR_WEIGHT>
137.202

> <EXACT_MASS>
137.029919919

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.350456997884631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-pyrrolo[2,1-c][1,4]thiazine

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.4264295239999998

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
4.93

> <JCHEM_REFRACTIVITY>
40.8901

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-pyrrolo[2,1-c][1,4]thiazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040229 (1H-Pyrrolo[2,1-c][1,4]thiazine)

HMDB0040229
     RDKit          3D
1H-Pyrrolo[2,1-c][1,4]thiazine
 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.3161    0.7623   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    1.3673   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.6677   -0.0603 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    1.2464   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    0.2856    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -0.8953    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -0.6384    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292   -1.6911    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -0.9861   -0.0508 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227    1.3106   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    2.4440   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    2.2869   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    0.4070    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -1.8901    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -2.3135    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265   -2.3632   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
  7  3  1  0
  1 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0040229 (1H-Pyrrolo[2,1-c][1,4]thiazine)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.197   2.073   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       3.864   3.613   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    7                                                       
CONECT    3    1    8                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    7    9                                                       
CONECT    7    2    6    8                                                  
CONECT    8    3    4    7                                                  
CONECT    9    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for HMDB0040229 (1H-Pyrrolo[2,1-c][1,4]thiazine)

COMPND    HMDB0040229
HETATM    1  C1  UNL     1      -2.316   0.762  -0.230  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.161   1.367  -0.218  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.079   0.668  -0.060  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.327   1.246  -0.039  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.283   0.286   0.127  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.610  -0.895   0.209  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.220  -0.638   0.089  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.829  -1.691   0.132  1.00  0.00           C  
HETATM    9  S1  UNL     1      -2.440  -0.986  -0.051  1.00  0.00           S  
HETATM   10  H1  UNL     1      -3.223   1.311  -0.349  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.185   2.444  -0.335  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.556   2.287  -0.136  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.374   0.407   0.187  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.040  -1.890   0.345  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.709  -2.313   1.064  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.626  -2.363  -0.735  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4    7
CONECT    4    5    5   12
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7    8
CONECT    8    9   15   16
END
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SMILES for HMDB0040229 (1H-Pyrrolo[2,1-c][1,4]thiazine)

C1SC=CN2C=CC=C12
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INCHI for HMDB0040229 (1H-Pyrrolo[2,1-c][1,4]thiazine)

InChI=1S/C7H7NS/c1-2-7-6-9-5-4-8(7)3-1/h1-5H,6H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1H-pyrrolo[2,1-c]-1,4-ThiazineHMDB
Chemical FormulaC7H7NS
Average Molecular Weight137.202
Monoisotopic Molecular Weight137.029919919
IUPAC Name1H-pyrrolo[2,1-c][1,4]thiazine
Traditional Name1H-pyrrolo[2,1-c][1,4]thiazine
CAS Registry Number51568-37-7
SMILES
C1SC=CN2C=CC=C12
InChI Identifier
InChI=1S/C7H7NS/c1-2-7-6-9-5-4-8(7)3-1/h1-5H,6H2
InChI KeyLMFZCLWJOUSWGP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,4-thiazines. These are organic compounds containing 1,4-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 4 respectively, as well as two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiazines
Sub Class1,4-thiazines
Direct Parent1,4-thiazines
Alternative Parents
Substituents
  • Para-thiazine
  • Heteroaromatic compound
  • Pyrrole
  • Thioenolether
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point47 - 48 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1566 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.24 g/LALOGPS
logP1.53ALOGPS
logP1.43ChemAxon
logS-2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area4.93 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.89 m³·mol⁻¹ChemAxon
Polarizability14.35 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+127.11631661259
DarkChem[M-H]-122.25131661259
DeepCCS[M-2H]-157.74930932474
DeepCCS[M+Na]+132.52630932474
AllCCS[M+H]+125.932859911
AllCCS[M+H-H2O]+121.032859911
AllCCS[M+NH4]+130.532859911
AllCCS[M+Na]+131.832859911
AllCCS[M-H]-126.332859911
AllCCS[M+Na-2H]-127.832859911
AllCCS[M+HCOO]-129.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1H-Pyrrolo[2,1-c][1,4]thiazineC1SC=CN2C=CC=C121944.7Standard polar33892256
1H-Pyrrolo[2,1-c][1,4]thiazineC1SC=CN2C=CC=C121240.2Standard non polar33892256
1H-Pyrrolo[2,1-c][1,4]thiazineC1SC=CN2C=CC=C121343.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Pyrrolo[2,1-c][1,4]thiazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9800000000-061b32b7e4f4b1ec9b552017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Pyrrolo[2,1-c][1,4]thiazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Pyrrolo[2,1-c][1,4]thiazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Pyrrolo[2,1-c][1,4]thiazine 10V, Positive-QTOFsplash10-000i-0900000000-969f5fc2def7e8abc2852017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Pyrrolo[2,1-c][1,4]thiazine 20V, Positive-QTOFsplash10-000i-1900000000-3d1d7841f0f61d2392ae2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Pyrrolo[2,1-c][1,4]thiazine 40V, Positive-QTOFsplash10-0553-9200000000-a4e0410df89047d13be02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Pyrrolo[2,1-c][1,4]thiazine 10V, Negative-QTOFsplash10-000i-0900000000-a1d3490de00d1a15d44f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Pyrrolo[2,1-c][1,4]thiazine 20V, Negative-QTOFsplash10-000i-5900000000-ad1495568dfbab54b30a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Pyrrolo[2,1-c][1,4]thiazine 40V, Negative-QTOFsplash10-0a4i-9000000000-3826486abb0fd0ea54202017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Pyrrolo[2,1-c][1,4]thiazine 10V, Negative-QTOFsplash10-000i-0900000000-fc40cdd04f0c94ec15c12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Pyrrolo[2,1-c][1,4]thiazine 20V, Negative-QTOFsplash10-000i-6900000000-78e9d3bc96c2907a3cff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Pyrrolo[2,1-c][1,4]thiazine 40V, Negative-QTOFsplash10-0a4l-9200000000-47bd475a9a9800ee25512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Pyrrolo[2,1-c][1,4]thiazine 10V, Positive-QTOFsplash10-000i-0900000000-8403815e47e487c657872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Pyrrolo[2,1-c][1,4]thiazine 20V, Positive-QTOFsplash10-000i-0900000000-1a78a71acafff59adf512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Pyrrolo[2,1-c][1,4]thiazine 40V, Positive-QTOFsplash10-0f8c-9000000000-133224ad2ac25bf619622021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019944
KNApSAcK IDNot Available
Chemspider ID458718
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound526182
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1882351
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .