(5Z)-2-methylsulfanyl-3-prop-2-enyl-5-(pyridin-2-ylmethylidene)imidazol-4-one

C13H13N3OS — CID 127028933

IUPAC(5Z)-2-methylsulfanyl-3-prop-2-enyl-5-(pyridin-2-ylmethylidene)imidazol-4-one
SMILESC=CCN1C(=O)/C(=C/c2ccccn2)N=C1SC
InChIInChI=1S/C13H13N3OS/c1-3-8-16-12(17)11(15-13(16)18-2)9-10-6-4-5-7-14-10/h3-7,9H,1,8H2,2H3/b11-9-
InChIKeyUMZIIXWZUDWRAP-LUAWRHEFSA-N
MW259.33 g/mol
LogP2.17
Rot. Bonds3

About (5Z)-2-methylsulfanyl-3-prop-2-enyl-5-(pyridin-2-ylmethylidene)imidazol-4-one

(5Z)-2-methylsulfanyl-3-prop-2-enyl-5-(pyridin-2-ylmethylidene)imidazol-4-one (PubChem CID 127028933) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is (5Z)-2-methylsulfanyl-3-prop-2-enyl-5-(pyridin-2-ylmethylidene)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-methylsulfanyl-3-prop-2-enyl-5-(pyridin-2-ylmethylidene)imidazol-4-one
PubChem CID127028933
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name(5Z)-2-methylsulfanyl-3-prop-2-enyl-5-(pyridin-2-ylmethylidene)imidazol-4-one
SMILESC=CCN1C(=O)/C(=C/c2ccccn2)N=C1SC
InChIInChI=1S/C13H13N3OS/c1-3-8-16-12(17)11(15-13(16)18-2)9-10-6-4-5-7-14-10/h3-7,9H,1,8H2,2H3/b11-9-
InChIKeyUMZIIXWZUDWRAP-LUAWRHEFSA-N
XLogP2.17
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z)-2-methylsulfanyl-3-prop-2-enyl-5-(pyridin-2-ylmethylidene)imidazol-4-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 (5Z)-2-methylsulfanyl-3-prop-2-enyl-5-(pyridin-2-ylmethylidene)imidazol-4-one?
The IUPAC name of (5Z)-2-methylsulfanyl-3-prop-2-enyl-5-(pyridin-2-ylmethylidene)imidazol-4-one (CID 127028933) is (5Z)-2-methylsulfanyl-3-prop-2-enyl-5-(pyridin-2-ylmethylidene)imidazol-4-one.
What is the SMILES notation for (5Z)-2-methylsulfanyl-3-prop-2-enyl-5-(pyridin-2-ylmethylidene)imidazol-4-one?
The canonical SMILES for (5Z)-2-methylsulfanyl-3-prop-2-enyl-5-(pyridin-2-ylmethylidene)imidazol-4-one is C=CCN1C(=O)/C(=C/c2ccccn2)N=C1SC.
What is the InChIKey of (5Z)-2-methylsulfanyl-3-prop-2-enyl-5-(pyridin-2-ylmethylidene)imidazol-4-one?
The InChIKey is UMZIIXWZUDWRAP-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-3-8-16-12(17)11(15-13(16)18-2)9-10-6-4-5-7-14-10/h3-7,9H,1,8H2,2H3/b11-9-.
What are the key properties of (5Z)-2-methylsulfanyl-3-prop-2-enyl-5-(pyridin-2-ylmethylidene)imidazol-4-one?
(5Z)-2-methylsulfanyl-3-prop-2-enyl-5-(pyridin-2-ylmethylidene)imidazol-4-one has a molecular weight of 259.33 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-methylsulfanyl-3-prop-2-enyl-5-(pyridin-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 127028933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).