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Showing NP-Card for 2h-[1,2]thiazolo[5,4-b]indole (NP0168310)

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Record Information
Version2.0
Created at2022-09-03 04:05:19 UTC
Updated at2022-09-03 04:05:20 UTC
NP-MRD IDNP0168310
Secondary Accession NumbersNone
Natural Product Identification
Common Name2h-[1,2]thiazolo[5,4-b]indole
Description 2h-[1,2]thiazolo[5,4-b]indole is found in Brassica juncea and Sinapis arvensis.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0168310 (2h-[1,2]thiazolo[5,4-b]indole)


  Mrv1652309032206052D          

 12 14  0  0  0  0            999 V2000
   -0.0890    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -0.1470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
Download

3D MOL for NP0168310 (2h-[1,2]thiazolo[5,4-b]indole)

     RDKit          3D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.8944    0.2893    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    0.2949   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    0.1620   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    0.0188   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740   -0.1309    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   -0.2051   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514   -0.3576   -0.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -0.4070    1.5119 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -0.2285    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -0.1361    2.0335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.0132    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    0.1486    1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882    0.3969    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    0.4093   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    0.1682   -2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -0.1425   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109   -0.4304   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    0.1368    2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  5  9  1  0
  4 11  1  0
  7 17  1  0
 12 18  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  0
M  END
Download

3D SDF for NP0168310 (2h-[1,2]thiazolo[5,4-b]indole)


  Mrv1652309032206052D          

 12 14  0  0  0  0            999 V2000
   -0.0890    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -0.1470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168310

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N1SC2=NC3=CC=CC=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H6N2S/c1-2-4-8-6(3-1)7-5-10-12-9(7)11-8/h1-5,10H

> <INCHI_KEY>
YPQKRKAUPLJHDT-UHFFFAOYSA-N

> <FORMULA>
C9H6N2S

> <MOLECULAR_WEIGHT>
174.22

> <EXACT_MASS>
174.025169375

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
17.971847577258536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2H-[1,2]thiazolo[5,4-b]indole

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
2.5995999999999997

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.772257716007953

> <JCHEM_PKA_STRONGEST_BASIC>
2.001591511815907

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
58.4075

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2H-[1,2]thiazolo[5,4-b]indole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0168310 (2h-[1,2]thiazolo[5,4-b]indole)

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PDB for NP0168310 (2h-[1,2]thiazolo[5,4-b]indole)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.166   0.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.281   1.894   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.781   2.244   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.833   1.120   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.373   1.150   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.601   2.080   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.864   1.199   0.000  0.00  0.00           N+0
HETATM    8  S   UNK     0       6.417  -0.274   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       4.878  -0.305   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.650  -1.234   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.387  -0.354   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.887  -0.704   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    4   12                                                  
CONECT   12   11    1                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   28    0
END

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3D PDB for NP0168310 (2h-[1,2]thiazolo[5,4-b]indole)
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SMILES for NP0168310 (2h-[1,2]thiazolo[5,4-b]indole)
N1SC2=NC3=CC=CC=C3C2=C1
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INCHI for NP0168310 (2h-[1,2]thiazolo[5,4-b]indole)
InChI=1S/C9H6N2S/c1-2-4-8-6(3-1)7-5-10-12-9(7)11-8/h1-5,10H
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H6N2S
Average Mass174.2200 Da
Monoisotopic Mass174.02517 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
N1SC2=NC3=CC=CC=C3C2=C1
InChI Identifier
InChI=1S/C9H6N2S/c1-2-4-8-6(3-1)7-5-10-12-9(7)11-8/h1-5,10H
InChI KeyYPQKRKAUPLJHDT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brassica junceaLOTUS Database
Sinapis arvensisLOTUS Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
External LinksNot Available
References
General References
  1. LOTUS database [Link]