(4E)-2-benzyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one

C15H12N2OS — CID 136893155

IUPAC(4E)-2-benzyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(Cc2ccccc2)=N/C1=C/c1cccs1
InChIInChI=1S/C15H12N2OS/c18-15-13(10-12-7-4-8-19-12)16-14(17-15)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,16,17,18)/b13-10+
InChIKeyMAYNRPKGDVCRLH-JLHYYAGUSA-N
MW268.34 g/mol
LogP2.86
Rot. Bonds3

About (4E)-2-benzyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one

(4E)-2-benzyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one (PubChem CID 136893155) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is (4E)-2-benzyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-benzyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
PubChem CID136893155
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name(4E)-2-benzyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(Cc2ccccc2)=N/C1=C/c1cccs1
InChIInChI=1S/C15H12N2OS/c18-15-13(10-12-7-4-8-19-12)16-14(17-15)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,16,17,18)/b13-10+
InChIKeyMAYNRPKGDVCRLH-JLHYYAGUSA-N
XLogP2.86
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
CID 136893159
(4E)-4-benzylidene-2-[(4-chlorophenyl)methyl]-1H-imidazol-5-one
CID 136893375
(4Z)-2-[(4-chlorophenyl)methyl]-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one
CID 136893587
(4Z)-4-(thiophen-2-ylmethylidene)-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]-1H-imidazol-5-one
CID 135519071
(5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2272356
2-(2-chloro-5-iodophenyl)-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
CID 135539324
(4E)-4-[(3-fluorophenyl)methylidene]-2-(2-phenylethyl)-1H-imidazol-5-one
CID 136894793
(4E)-2-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylidene)-1H-imidazol-5-one
CID 136893104
2-(thiophen-2-ylmethyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 54557514
(4Z)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 139087233
6-benzyl-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1184343
2-[2-(2,3,4,5,6-pentahydroxyhexylidene)hydrazinyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
CID 135426635

Frequently Asked Questions

What is the IUPAC name of (4E)-2-benzyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one?
The IUPAC name of (4E)-2-benzyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one (CID 136893155) is (4E)-2-benzyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-benzyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-benzyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one is O=C1NC(Cc2ccccc2)=N/C1=C/c1cccs1.
What is the InChIKey of (4E)-2-benzyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one?
The InChIKey is MAYNRPKGDVCRLH-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H12N2OS/c18-15-13(10-12-7-4-8-19-12)16-14(17-15)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,16,17,18)/b13-10+.
What are the key properties of (4E)-2-benzyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one?
(4E)-2-benzyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one has a molecular weight of 268.34 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-benzyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 136893155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).