4-[5-(2-oxochromen-3-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid

C19H12N2O4S — CID 4085083

IUPAC4-[5-(2-oxochromen-3-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cc4ccccc4oc3=O)[nH]c2=S)cc1
InChIInChI=1S/C19H12N2O4S/c22-17(23)11-5-7-13(8-6-11)21-10-15(20-19(21)26)14-9-12-3-1-2-4-16(12)25-18(14)24/h1-10H,(H,20,26)(H,22,23)
InChIKeyYBJIUHGQLDMPKY-UHFFFAOYSA-N
MW364.38 g/mol
LogP4.01
Rot. Bonds3

About 4-[5-(2-oxochromen-3-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid

4-[5-(2-oxochromen-3-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid (PubChem CID 4085083) has the molecular formula C19H12N2O4S and a molecular weight of 364.38 g/mol. Its IUPAC name is 4-[5-(2-oxochromen-3-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2-oxochromen-3-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid
PubChem CID4085083
Molecular FormulaC19H12N2O4S
Molecular Weight364.38 g/mol
Exact Mass364.05
IUPAC Name4-[5-(2-oxochromen-3-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cc4ccccc4oc3=O)[nH]c2=S)cc1
InChIInChI=1S/C19H12N2O4S/c22-17(23)11-5-7-13(8-6-11)21-10-15(20-19(21)26)14-9-12-3-1-2-4-16(12)25-18(14)24/h1-10H,(H,20,26)(H,22,23)
InChIKeyYBJIUHGQLDMPKY-UHFFFAOYSA-N
XLogP4.01
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-oxochromen-3-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(2-oxochromen-3-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid (CID 4085083) is 4-[5-(2-oxochromen-3-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2-oxochromen-3-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(2-oxochromen-3-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid is O=C(O)c1ccc(-n2cc(-c3cc4ccccc4oc3=O)[nH]c2=S)cc1.
What is the InChIKey of 4-[5-(2-oxochromen-3-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid?
The InChIKey is YBJIUHGQLDMPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O4S/c22-17(23)11-5-7-13(8-6-11)21-10-15(20-19(21)26)14-9-12-3-1-2-4-16(12)25-18(14)24/h1-10H,(H,20,26)(H,22,23).
What are the key properties of 4-[5-(2-oxochromen-3-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid?
4-[5-(2-oxochromen-3-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid has a molecular weight of 364.38 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-oxochromen-3-yl)-2-sulfanylidene-1H-imidazol-3-yl]benzoic acid is sourced from PubChem (CID 4085083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).