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Showing NP-Card for 2h-1,4-benzothiazine-3,7-diol (NP0281227)

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Record Information
Version2.0
Created at2022-09-09 07:26:41 UTC
Updated at2022-09-09 07:26:41 UTC
NP-MRD IDNP0281227
Secondary Accession NumbersNone
Natural Product Identification
Common Name2h-1,4-benzothiazine-3,7-diol
Description91375-75-6 Belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review very few articles have been published on 91375-75-6.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0281227 (2h-1,4-benzothiazine-3,7-diol)


  Mrv1652309092209262D          

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
Download

3D MOL for NP0281227 (2h-1,4-benzothiazine-3,7-diol)

     RDKit          3D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.5753    1.1867   -0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    0.4080    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    1.0161    0.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267    0.5408    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    1.4752    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    1.0274    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -0.3141    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -0.8144    0.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222   -1.2173    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -0.8046    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396   -1.9397    0.3703 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -1.0281    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886    1.2006   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424    2.5300    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    1.7424    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -0.1699    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -2.2844    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730   -1.4133   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   -1.1415    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 10  4  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
 12 18  1  0
 12 19  1  0
M  END
Download

3D SDF for NP0281227 (2h-1,4-benzothiazine-3,7-diol)


  Mrv1652309092209262D          

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281227

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=NC2=CC=C(O)C=C2SC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO2S/c10-5-1-2-6-7(3-5)12-4-8(11)9-6/h1-3,10H,4H2,(H,9,11)

> <INCHI_KEY>
GJRKJMSYGXBCNU-UHFFFAOYSA-N

> <FORMULA>
C8H7NO2S

> <MOLECULAR_WEIGHT>
181.21

> <EXACT_MASS>
181.019749643

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.567879970923236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2H-1,4-benzothiazine-3,7-diol

> <JCHEM_LOGP>
1.6530597999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.28039539033267

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9934121757868284

> <JCHEM_PKA_STRONGEST_BASIC>
0.350090888459223

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
50.0044

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2H-1,4-benzothiazine-3,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0281227 (2h-1,4-benzothiazine-3,7-diol)

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PDB for NP0281227 (2h-1,4-benzothiazine-3,7-diol)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       2.667  -3.080   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11    2                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0281227 (2h-1,4-benzothiazine-3,7-diol)
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SMILES for NP0281227 (2h-1,4-benzothiazine-3,7-diol)
OC1=NC2=CC=C(O)C=C2SC1
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INCHI for NP0281227 (2h-1,4-benzothiazine-3,7-diol)
InChI=1S/C8H7NO2S/c10-5-1-2-6-7(3-5)12-4-8(11)9-6/h1-3,10H,4H2,(H,9,11)
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H7NO2S
Average Mass181.2100 Da
Monoisotopic Mass181.01975 Da
IUPAC Name2H-1,4-benzothiazine-3,7-diol
Traditional Name2H-1,4-benzothiazine-3,7-diol
CAS Registry NumberNot Available
SMILES
OC1=NC2=CC=C(O)C=C2SC1
InChI Identifier
InChI=1S/C8H7NO2S/c10-5-1-2-6-7(3-5)12-4-8(11)9-6/h1-3,10H,4H2,(H,9,11)
InChI KeyGJRKJMSYGXBCNU-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzothiazines  
Sub ClassNot Available
Direct ParentBenzothiazines  
Alternative Parents
Substituents
  • Benzothiazine
    • 

  • Aryl thioether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkylarylthioether
    • 

  • Para-thiazine
    • 

  • Benzenoid
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxylic acid derivative
    • 

  • Thioether
    • 

  • Azacycle
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP1.65ChemAxon
pKa (Strongest Acidic)3.99ChemAxon
pKa (Strongest Basic)0.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.82 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50 m³·mol⁻¹ChemAxon
Polarizability17.57 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID716454  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound820031  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]