2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid

C15H12ClNO3S — CID 60748503

IUPAC2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid
SMILESCSc1ccc(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C15H12ClNO3S/c1-21-11-5-2-9(3-6-11)14(18)17-10-4-7-13(16)12(8-10)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)
InChIKeyIQOKEVARCQWMII-UHFFFAOYSA-N
MW321.79 g/mol
LogP4.01
Rot. Bonds4

About 2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid

2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid (PubChem CID 60748503) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid
PubChem CID60748503
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid
SMILESCSc1ccc(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C15H12ClNO3S/c1-21-11-5-2-9(3-6-11)14(18)17-10-4-7-13(16)12(8-10)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)
InChIKeyIQOKEVARCQWMII-UHFFFAOYSA-N
XLogP4.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 43353119
2-chloro-N,N-dimethyl-5-[(4-methylsulfanylbenzoyl)amino]benzamide
CID 86983037
N-(3-amino-4-chlorophenyl)-4-methylsulfanylbenzamide
CID 78984406
2-chloro-5-[(3,4-difluorobenzoyl)amino]benzoic acid
CID 60748188
2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23095251
3-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 43238382
5-[[4-(acetamidomethyl)benzoyl]amino]-2-chlorobenzoic acid
CID 39164495
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
N-(3-bromo-4-fluorophenyl)-4-methylsulfanylbenzamide
CID 113245194
N-(5-amino-2-chlorophenyl)-4-methylsulfanylbenzamide
CID 79214714
N-(4-iodophenyl)-4-methylsulfanylbenzamide
CID 8571979
2-chloro-4-[(4-hydroxybenzoyl)amino]benzoic acid
CID 61398494

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid?
The IUPAC name of 2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid (CID 60748503) is 2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid is CSc1ccc(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid?
The InChIKey is IQOKEVARCQWMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c1-21-11-5-2-9(3-6-11)14(18)17-10-4-7-13(16)12(8-10)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid?
2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid has a molecular weight of 321.79 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 60748503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).