(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one

C17H16N2O3S — CID 136893159

IUPAC(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
SMILESCOc1ccc(CC2=N/C(=C/c3cccs3)C(=O)N2)cc1OC
InChIInChI=1S/C17H16N2O3S/c1-21-14-6-5-11(8-15(14)22-2)9-16-18-13(17(20)19-16)10-12-4-3-7-23-12/h3-8,10H,9H2,1-2H3,(H,18,19,20)/b13-10+
InChIKeyPFXMQLGTHLZMCN-JLHYYAGUSA-N
MW328.39 g/mol
LogP2.88
Rot. Bonds5

About (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one

(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one (PubChem CID 136893159) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
PubChem CID136893159
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
SMILESCOc1ccc(CC2=N/C(=C/c3cccs3)C(=O)N2)cc1OC
InChIInChI=1S/C17H16N2O3S/c1-21-14-6-5-11(8-15(14)22-2)9-16-18-13(17(20)19-16)10-12-4-3-7-23-12/h3-8,10H,9H2,1-2H3,(H,18,19,20)/b13-10+
InChIKeyPFXMQLGTHLZMCN-JLHYYAGUSA-N
XLogP2.88
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894319
(4E)-2-benzyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
CID 136893155
(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one
CID 136894115
(4Z)-2-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894844
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1H-imidazol-5-one
CID 136894476
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]-1H-imidazol-5-one
CID 136895379
6-[(3,4-dimethoxyphenyl)methyl]-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3831592
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1H-imidazol-5-one
CID 136895915
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894330
2-[(3,4-dimethoxyphenyl)methyl]thiophene
CID 175110025
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136894323
(4E)-4-[(3-bromophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]-1H-imidazol-5-one
CID 136894631

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one?
The IUPAC name of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one (CID 136893159) is (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one is COc1ccc(CC2=N/C(=C/c3cccs3)C(=O)N2)cc1OC.
What is the InChIKey of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one?
The InChIKey is PFXMQLGTHLZMCN-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-21-14-6-5-11(8-15(14)22-2)9-16-18-13(17(20)19-16)10-12-4-3-7-23-12/h3-8,10H,9H2,1-2H3,(H,18,19,20)/b13-10+.
What are the key properties of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one?
(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one has a molecular weight of 328.39 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 136893159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).