(5E)-5-(furan-2-ylmethylidene)-4-hydroxy-4-methyl-2-(1-methylimidazol-2-yl)sulfanylcyclopent-2-en-1-one

C15H14N2O3S — CID 139681811

IUPAC(5E)-5-(furan-2-ylmethylidene)-4-hydroxy-4-methyl-2-(1-methylimidazol-2-yl)sulfanylcyclopent-2-en-1-one
SMILESCn1ccnc1SC1=CC(C)(O)/C(=C\c2ccco2)C1=O
InChIInChI=1S/C15H14N2O3S/c1-15(19)9-12(21-14-16-5-6-17(14)2)13(18)11(15)8-10-4-3-7-20-10/h3-9,19H,1-2H3/b11-8-
InChIKeyGFEDZMFZBAEJCW-FLIBITNWSA-N
MW302.36 g/mol
LogP2.41
Rot. Bonds3

About (5E)-5-(furan-2-ylmethylidene)-4-hydroxy-4-methyl-2-(1-methylimidazol-2-yl)sulfanylcyclopent-2-en-1-one

(5E)-5-(furan-2-ylmethylidene)-4-hydroxy-4-methyl-2-(1-methylimidazol-2-yl)sulfanylcyclopent-2-en-1-one (PubChem CID 139681811) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is (5E)-5-(furan-2-ylmethylidene)-4-hydroxy-4-methyl-2-(1-methylimidazol-2-yl)sulfanylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(5E)-5-(furan-2-ylmethylidene)-4-hydroxy-4-methyl-2-(1-methylimidazol-2-yl)sulfanylcyclopent-2-en-1-one
PubChem CID139681811
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name(5E)-5-(furan-2-ylmethylidene)-4-hydroxy-4-methyl-2-(1-methylimidazol-2-yl)sulfanylcyclopent-2-en-1-one
SMILESCn1ccnc1SC1=CC(C)(O)/C(=C\c2ccco2)C1=O
InChIInChI=1S/C15H14N2O3S/c1-15(19)9-12(21-14-16-5-6-17(14)2)13(18)11(15)8-10-4-3-7-20-10/h3-9,19H,1-2H3/b11-8-
InChIKeyGFEDZMFZBAEJCW-FLIBITNWSA-N
XLogP2.41
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5E)-5-(furan-2-ylmethylidene)-4-hydroxy-4-methyl-2-(1-methylimidazol-2-yl)sulfanylcyclopent-2-en-1-one 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 (5E)-5-(furan-2-ylmethylidene)-4-hydroxy-4-methyl-2-(1-methylimidazol-2-yl)sulfanylcyclopent-2-en-1-one?
The IUPAC name of (5E)-5-(furan-2-ylmethylidene)-4-hydroxy-4-methyl-2-(1-methylimidazol-2-yl)sulfanylcyclopent-2-en-1-one (CID 139681811) is (5E)-5-(furan-2-ylmethylidene)-4-hydroxy-4-methyl-2-(1-methylimidazol-2-yl)sulfanylcyclopent-2-en-1-one.
What is the SMILES notation for (5E)-5-(furan-2-ylmethylidene)-4-hydroxy-4-methyl-2-(1-methylimidazol-2-yl)sulfanylcyclopent-2-en-1-one?
The canonical SMILES for (5E)-5-(furan-2-ylmethylidene)-4-hydroxy-4-methyl-2-(1-methylimidazol-2-yl)sulfanylcyclopent-2-en-1-one is Cn1ccnc1SC1=CC(C)(O)/C(=C\c2ccco2)C1=O.
What is the InChIKey of (5E)-5-(furan-2-ylmethylidene)-4-hydroxy-4-methyl-2-(1-methylimidazol-2-yl)sulfanylcyclopent-2-en-1-one?
The InChIKey is GFEDZMFZBAEJCW-FLIBITNWSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-15(19)9-12(21-14-16-5-6-17(14)2)13(18)11(15)8-10-4-3-7-20-10/h3-9,19H,1-2H3/b11-8-.
What are the key properties of (5E)-5-(furan-2-ylmethylidene)-4-hydroxy-4-methyl-2-(1-methylimidazol-2-yl)sulfanylcyclopent-2-en-1-one?
(5E)-5-(furan-2-ylmethylidene)-4-hydroxy-4-methyl-2-(1-methylimidazol-2-yl)sulfanylcyclopent-2-en-1-one has a molecular weight of 302.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(furan-2-ylmethylidene)-4-hydroxy-4-methyl-2-(1-methylimidazol-2-yl)sulfanylcyclopent-2-en-1-one is sourced from PubChem (CID 139681811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).