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

C13H13N3O3S — CID 3689753

IUPAC2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESCn1ccnc1SCC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C13H13N3O3S/c1-16-7-6-14-13(16)20-8-11(17)15-10-5-3-2-4-9(10)12(18)19/h2-7H,8H2,1H3,(H,15,17)(H,18,19)
InChIKeyWBQMIXUIDXQLND-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.85
Rot. Bonds5

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

2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid (PubChem CID 3689753) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid
PubChem CID3689753
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid
SMILESCn1ccnc1SCC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C13H13N3O3S/c1-16-7-6-14-13(16)20-8-11(17)15-10-5-3-2-4-9(10)12(18)19/h2-7H,8H2,1H3,(H,15,17)(H,18,19)
InChIKeyWBQMIXUIDXQLND-UHFFFAOYSA-N
XLogP1.85
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid (CID 3689753) is 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid is Cn1ccnc1SCC(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid?
The InChIKey is WBQMIXUIDXQLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-16-7-6-14-13(16)20-8-11(17)15-10-5-3-2-4-9(10)12(18)19/h2-7H,8H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid?
2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid has a molecular weight of 291.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 3689753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).