2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid

C16H12N2O5S2 — CID 2255145

IUPAC2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3C(=O)O)sc2c1
InChIInChI=1S/C16H12N2O5S2/c1-25(22,23)9-6-7-12-13(8-9)24-16(17-12)18-14(19)10-4-2-3-5-11(10)15(20)21/h2-8H,1H3,(H,20,21)(H,17,18,19)
InChIKeySNKNZVJZVMRVNZ-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.65
Rot. Bonds4

About 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid

2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid (PubChem CID 2255145) has the molecular formula C16H12N2O5S2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
PubChem CID2255145
Molecular FormulaC16H12N2O5S2
Molecular Weight376.42 g/mol
Exact Mass376.02
IUPAC Name2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3C(=O)O)sc2c1
InChIInChI=1S/C16H12N2O5S2/c1-25(22,23)9-6-7-12-13(8-9)24-16(17-12)18-14(19)10-4-2-3-5-11(10)15(20)21/h2-8H,1H3,(H,20,21)(H,17,18,19)
InChIKeySNKNZVJZVMRVNZ-UHFFFAOYSA-N
XLogP2.65
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 18196513
5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
CID 108791910
2,3,4,5-tetrafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 8013057
3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide
CID 142785249
2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422705
3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-nitrobenzene-1,3-dicarboxamide
CID 174619965
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiadiazole-4-carboxamide
CID 17012662
2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 2120385
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-phenylcyclopentane-1-carboxamide
CID 3266949
5-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 55604393
1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide
CID 142785227
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1164537

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid (CID 2255145) is 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid is CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3C(=O)O)sc2c1.
What is the InChIKey of 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid?
The InChIKey is SNKNZVJZVMRVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5S2/c1-25(22,23)9-6-7-12-13(8-9)24-16(17-12)18-14(19)10-4-2-3-5-11(10)15(20)21/h2-8H,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid?
2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid has a molecular weight of 376.42 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 2255145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).