5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid

C16H12ClNO5S — CID 5303183

IUPAC5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C16H12ClNO5S/c17-12-6-5-9(7-11(12)16(22)23)18-14(19)8-24-13-4-2-1-3-10(13)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyFAXZAILHOFBGRE-UHFFFAOYSA-N
MW365.79 g/mol
LogP3.47
Rot. Bonds6

About 5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid

5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid (PubChem CID 5303183) has the molecular formula C16H12ClNO5S and a molecular weight of 365.79 g/mol. Its IUPAC name is 5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid
PubChem CID5303183
Molecular FormulaC16H12ClNO5S
Molecular Weight365.79 g/mol
Exact Mass365.01
IUPAC Name5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C16H12ClNO5S/c17-12-6-5-9(7-11(12)16(22)23)18-14(19)8-24-13-4-2-1-3-10(13)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyFAXZAILHOFBGRE-UHFFFAOYSA-N
XLogP3.47
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 17497756
5-[(2-anilinoacetyl)amino]-2-chlorobenzoic acid
CID 60861944
2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 5298939
N-(3,4-dichlorophenyl)-2-phenylsulfanylacetamide
CID 767057
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate
CID 7301278
2-(2-acetylphenyl)sulfanyl-N-(4-chlorophenyl)acetamide
CID 100753352
2-(2-aminophenyl)sulfanyl-N-(3-chloro-4-methylphenyl)acetamide
CID 6486794
5-[(2-aminoacetyl)amino]-2-chlorobenzoic acid
CID 43714080
2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid
CID 4907237
2-chloro-5-(3-chloropropanoylamino)benzoic acid
CID 43701853
N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628688
2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18895956

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid (CID 5303183) is 5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid is O=C(CSc1ccccc1C(=O)O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid?
The InChIKey is FAXZAILHOFBGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO5S/c17-12-6-5-9(7-11(12)16(22)23)18-14(19)8-24-13-4-2-1-3-10(13)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid?
5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid has a molecular weight of 365.79 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 5303183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).