4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzoic acid

C16H12N2O2S — CID 24964314

IUPAC4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1
InChIInChI=1S/C16H12N2O2S/c19-15(20)12-8-6-11(7-9-12)14-10-18(16(21)17-14)13-4-2-1-3-5-13/h1-10H,(H,17,21)(H,19,20)
InChIKeyTYKAVQOQQYYWBD-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.90
Rot. Bonds3

About 4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzoic acid

4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzoic acid (PubChem CID 24964314) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzoic acid
PubChem CID24964314
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1
InChIInChI=1S/C16H12N2O2S/c19-15(20)12-8-6-11(7-9-12)14-10-18(16(21)17-14)13-4-2-1-3-5-13/h1-10H,(H,17,21)(H,19,20)
InChIKeyTYKAVQOQQYYWBD-UHFFFAOYSA-N
XLogP3.90
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)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 4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzoic acid?
The IUPAC name of 4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzoic acid (CID 24964314) is 4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzoic acid.
What is the SMILES notation for 4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzoic acid?
The canonical SMILES for 4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzoic acid is O=C(O)c1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1.
What is the InChIKey of 4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzoic acid?
The InChIKey is TYKAVQOQQYYWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c19-15(20)12-8-6-11(7-9-12)14-10-18(16(21)17-14)13-4-2-1-3-5-13/h1-10H,(H,17,21)(H,19,20).
What are the key properties of 4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzoic acid?
4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzoic acid has a molecular weight of 296.35 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzoic acid is sourced from PubChem (CID 24964314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).