2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid

C14H14ClN3O3S — CID 23830355

IUPAC2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1nccn1C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C14H14ClN3O3S/c1-8(22-14-16-5-6-18(14)2)12(19)17-9-3-4-11(15)10(7-9)13(20)21/h3-8H,1-2H3,(H,17,19)(H,20,21)
InChIKeyFOKFTDDBBYPVPS-UHFFFAOYSA-N
MW339.80 g/mol
LogP2.89
Rot. Bonds5

About 2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid

2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid (PubChem CID 23830355) has the molecular formula C14H14ClN3O3S and a molecular weight of 339.80 g/mol. Its IUPAC name is 2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid
PubChem CID23830355
Molecular FormulaC14H14ClN3O3S
Molecular Weight339.80 g/mol
Exact Mass339.04
IUPAC Name2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1nccn1C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C14H14ClN3O3S/c1-8(22-14-16-5-6-18(14)2)12(19)17-9-3-4-11(15)10(7-9)13(20)21/h3-8H,1-2H3,(H,17,19)(H,20,21)
InChIKeyFOKFTDDBBYPVPS-UHFFFAOYSA-N
XLogP2.89
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 40529199
(2R)-N-(3-acetylphenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40529142
4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide
CID 40608634
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 40529308
(2S)-N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40529318
(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 40608681
5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19630335
2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid
CID 23772380
2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid
CID 63294627
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40665594
2-chloro-5-(2-chloropropanoylamino)benzoic acid
CID 43701854
2-chloro-5-(2-hydroxypropanoylamino)benzoic acid
CID 83768315

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid (CID 23830355) is 2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid is CC(Sc1nccn1C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid?
The InChIKey is FOKFTDDBBYPVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3S/c1-8(22-14-16-5-6-18(14)2)12(19)17-9-3-4-11(15)10(7-9)13(20)21/h3-8H,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid?
2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid has a molecular weight of 339.80 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 23830355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).