(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one

C19H17N3O4 — CID 53309118

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one
SMILESCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1
InChIInChI=1S/C19H17N3O4/c1-22-18(23)15(9-12-3-8-16-17(10-12)26-11-25-16)21-19(22)20-13-4-6-14(24-2)7-5-13/h3-10H,11H2,1-2H3,(H,20,21)/b15-9-
InChIKeyOZGASTZOHHWYOH-DHDCSXOGSA-N
MW351.36 g/mol
LogP2.70
Rot. Bonds3

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one (PubChem CID 53309118) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one
PubChem CID53309118
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one
SMILESCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1
InChIInChI=1S/C19H17N3O4/c1-22-18(23)15(9-12-3-8-16-17(10-12)26-11-25-16)21-19(22)20-13-4-6-14(24-2)7-5-13/h3-10H,11H2,1-2H3,(H,20,21)/b15-9-
InChIKeyOZGASTZOHHWYOH-DHDCSXOGSA-N
XLogP2.70
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-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)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one (CID 53309118) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one is COc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one?
The InChIKey is OZGASTZOHHWYOH-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-22-18(23)15(9-12-3-8-16-17(10-12)26-11-25-16)21-19(22)20-13-4-6-14(24-2)7-5-13/h3-10H,11H2,1-2H3,(H,20,21)/b15-9-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one has a molecular weight of 351.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxyanilino)-3-methylimidazol-4-one is sourced from PubChem (CID 53309118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).