4-chloro-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid

C13H12ClN3O3S — CID 45293920

IUPAC4-chloro-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESCn1ccnc1SCC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H12ClN3O3S/c1-17-5-4-15-13(17)21-7-11(18)16-10-6-8(14)2-3-9(10)12(19)20/h2-6H,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyFCFPZMPHMVVWDG-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.50
Rot. Bonds5

About 4-chloro-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid

4-chloro-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid (PubChem CID 45293920) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 4-chloro-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid
PubChem CID45293920
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name4-chloro-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESCn1ccnc1SCC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H12ClN3O3S/c1-17-5-4-15-13(17)21-7-11(18)16-10-6-8(14)2-3-9(10)12(19)20/h2-6H,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyFCFPZMPHMVVWDG-UHFFFAOYSA-N
XLogP2.50
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 23847583
N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 23879177
N-[5-chloro-2-(1-methylimidazol-2-yl)sulfanylphenyl]pentanamide
CID 60607516
2-(1-methylimidazol-2-yl)sulfanylacetohydrazide
CID 63580041
4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid
CID 17341374
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40529502
N-(5-iodo-2-pyridinyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 15944403
1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 724945
methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 17429730
N-(5-chloro-2-methoxyphenyl)-2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanylacetamide
CID 4232174
N-(3-hydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 581967
2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 712610

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid (CID 45293920) is 4-chloro-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid is Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid?
The InChIKey is FCFPZMPHMVVWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-17-5-4-15-13(17)21-7-11(18)16-10-6-8(14)2-3-9(10)12(19)20/h2-6H,7H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-chloro-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid?
4-chloro-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid has a molecular weight of 325.78 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 45293920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).