4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoic acid

C15H12ClNO3S — CID 10543786

IUPAC4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoic acid
SMILESCN1C(=O)c2ccccc2S1(Cl)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H12ClNO3S/c1-17-14(18)12-4-2-3-5-13(12)21(17,16)11-8-6-10(7-9-11)15(19)20/h2-9H,1H3,(H,19,20)
InChIKeyYSZDFAZSVFOIHT-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.76
Rot. Bonds2

About 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoic acid

4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoic acid (PubChem CID 10543786) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoic acid
PubChem CID10543786
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoic acid
SMILESCN1C(=O)c2ccccc2S1(Cl)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H12ClNO3S/c1-17-14(18)12-4-2-3-5-13(12)21(17,16)11-8-6-10(7-9-11)15(19)20/h2-9H,1H3,(H,19,20)
InChIKeyYSZDFAZSVFOIHT-UHFFFAOYSA-N
XLogP3.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-Benzyl-2,5-dioxo-pyrrolidin-3-ylsulfanyl)-benzoic acid
CID 2883971
2-({[Benzyl(ethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2361989
4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoic acid
CID 2197105
4-[(3-Oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
CID 58011603
2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one
CID 2801961
8-(2-Methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid chloride
CID 2801964
8-(2-Methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid
CID 2801965
2-Methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione
CID 14908713
4-[2-Fluoro-6-(methylcarbamoyl)phenyl]sulfanylbenzoic acid
CID 126719210
2-[[3-(1,3-Dioxoisoindoline-2-yl)propyl]thio]benzoic acid
CID 1931968
2-[(R)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoic acid
CID 134872624
Methyl 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoate
CID 10520824

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoic acid?
The IUPAC name of 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoic acid (CID 10543786) is 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoic acid?
The canonical SMILES for 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoic acid is CN1C(=O)c2ccccc2S1(Cl)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoic acid?
The InChIKey is YSZDFAZSVFOIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c1-17-14(18)12-4-2-3-5-13(12)21(17,16)11-8-6-10(7-9-11)15(19)20/h2-9H,1H3,(H,19,20).
What are the key properties of 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoic acid?
4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoic acid has a molecular weight of 321.79 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoic acid is sourced from PubChem (CID 10543786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).