3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid

C14H8ClNO2S — CID 79528960

IUPAC3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C14H8ClNO2S/c15-10-4-5-11-12(7-10)19-13(16-11)8-2-1-3-9(6-8)14(17)18/h1-7H,(H,17,18)
InChIKeyMDRRWQQGVQZKAB-UHFFFAOYSA-N
MW289.74 g/mol
LogP4.31
Rot. Bonds2

About 3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid

3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid (PubChem CID 79528960) has the molecular formula C14H8ClNO2S and a molecular weight of 289.74 g/mol. Its IUPAC name is 3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
PubChem CID79528960
Molecular FormulaC14H8ClNO2S
Molecular Weight289.74 g/mol
Exact Mass289.00
IUPAC Name3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C14H8ClNO2S/c15-10-4-5-11-12(7-10)19-13(16-11)8-2-1-3-9(6-8)14(17)18/h1-7H,(H,17,18)
InChIKeyMDRRWQQGVQZKAB-UHFFFAOYSA-N
XLogP4.31
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylbenzamide
CID 39826228
2-(3-bromophenyl)-6-chloro-1,3-benzothiazole
CID 95910629
2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470320
3-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid
CID 59831039
2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470328
3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid
CID 139724557
2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid
CID 39105580
2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470249
2-(2,6-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470349
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride
CID 95930246
2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470289

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid?
The IUPAC name of 3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid (CID 79528960) is 3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid.
What is the SMILES notation for 3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid?
The canonical SMILES for 3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid is O=C(O)c1cccc(-c2nc3ccc(Cl)cc3s2)c1.
What is the InChIKey of 3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid?
The InChIKey is MDRRWQQGVQZKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO2S/c15-10-4-5-11-12(7-10)19-13(16-11)8-2-1-3-9(6-8)14(17)18/h1-7H,(H,17,18).
What are the key properties of 3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid?
3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid has a molecular weight of 289.74 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid is sourced from PubChem (CID 79528960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).