2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid

C15H11ClN2O4S2 — CID 39855236

IUPAC2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
SMILESCc1ccc2nc(NS(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)sc2c1
InChIInChI=1S/C15H11ClN2O4S2/c1-8-2-5-12-13(6-8)23-15(17-12)18-24(21,22)9-3-4-11(16)10(7-9)14(19)20/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeyIEJDVDGDIRQPRK-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.76
Rot. Bonds4

About 2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid

2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid (PubChem CID 39855236) has the molecular formula C15H11ClN2O4S2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
PubChem CID39855236
Molecular FormulaC15H11ClN2O4S2
Molecular Weight382.85 g/mol
Exact Mass381.98
IUPAC Name2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
SMILESCc1ccc2nc(NS(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)sc2c1
InChIInChI=1S/C15H11ClN2O4S2/c1-8-2-5-12-13(6-8)23-15(17-12)18-24(21,22)9-3-4-11(16)10(7-9)14(19)20/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeyIEJDVDGDIRQPRK-UHFFFAOYSA-N
XLogP3.76
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-carboxy-4-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]phenolate
CID 54694024
5-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyridine-4-carboxylic acid
CID 114919056
4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 71362240
2-chloro-5-[(5-methyl-2-pyridinyl)sulfamoyl]benzoic acid
CID 28519051
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea
CID 46382550
4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzenesulfonamide
CID 57411915
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935254
2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)pyridine-3-sulfonamide
CID 43415015
1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea
CID 162395553
2-chloro-5-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 28536256
N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 28528726

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid (CID 39855236) is 2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid is Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)sc2c1.
What is the InChIKey of 2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid?
The InChIKey is IEJDVDGDIRQPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O4S2/c1-8-2-5-12-13(6-8)23-15(17-12)18-24(21,22)9-3-4-11(16)10(7-9)14(19)20/h2-7H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid?
2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid has a molecular weight of 382.85 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 39855236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).