3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfinic acid

C15H9F3N6O2S2 — CID 123902771

IUPAC3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfinic acid
SMILESNc1nc2c(-c3ccc(C(F)(F)F)c(S(=O)O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C15H9F3N6O2S2/c16-15(17,18)8-5-4-6(7-2-1-3-9-11(7)20-14(19)27-9)10(12(8)28(25)26)13-21-23-24-22-13/h1-5H,(H2,19,20)(H,25,26)(H,21,22,23,24)
InChIKeyVEKNMYWNIGGZGZ-UHFFFAOYSA-N
MW426.41 g/mol
LogP3.33
Rot. Bonds3

About 3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfinic acid

3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfinic acid (PubChem CID 123902771) has the molecular formula C15H9F3N6O2S2 and a molecular weight of 426.41 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfinic acid.

Molecular Properties

Compound Name3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfinic acid
PubChem CID123902771
Molecular FormulaC15H9F3N6O2S2
Molecular Weight426.41 g/mol
Exact Mass426.02
IUPAC Name3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfinic acid
SMILESNc1nc2c(-c3ccc(C(F)(F)F)c(S(=O)O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C15H9F3N6O2S2/c16-15(17,18)8-5-4-6(7-2-1-3-9-11(7)20-14(19)27-9)10(12(8)28(25)26)13-21-23-24-22-13/h1-5H,(H2,19,20)(H,25,26)(H,21,22,23,24)
InChIKeyVEKNMYWNIGGZGZ-UHFFFAOYSA-N
XLogP3.33
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate
CID 135311036
3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149650
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid
CID 171930636
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-azoniabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 148744568
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-pentyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 159232624
[amino-[1-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonyl-3-methylazetidin-3-yl]methyl] 2,2,2-trifluoroacetate
CID 138610739
3-(2-amino-1,3-benzothiazol-6-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266297
3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135311128
2-(2-amino-1,3-benzothiazol-4-yl)-5-(trifluoromethyl)phenol
CID 87736788
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-(2-pyridin-4-ylethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311666
(2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylic acid;methanol;methyl (2R,4R)-4-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]pyrrolidine-2-carboxylate
CID 160859605
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311956

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfinic acid?
The IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfinic acid (CID 123902771) is 3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfinic acid.
What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfinic acid?
The canonical SMILES for 3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfinic acid is Nc1nc2c(-c3ccc(C(F)(F)F)c(S(=O)O)c3-c3nn[nH]n3)cccc2s1.
What is the InChIKey of 3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfinic acid?
The InChIKey is VEKNMYWNIGGZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N6O2S2/c16-15(17,18)8-5-4-6(7-2-1-3-9-11(7)20-14(19)27-9)10(12(8)28(25)26)13-21-23-24-22-13/h1-5H,(H2,19,20)(H,25,26)(H,21,22,23,24).
What are the key properties of 3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfinic acid?
3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfinic acid has a molecular weight of 426.41 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfinic acid is sourced from PubChem (CID 123902771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).