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

C15H11FN2OS — CID 136893156

IUPAC(4E)-2-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(Cc2ccc(F)cc2)=N/C1=C/c1cccs1
InChIInChI=1S/C15H11FN2OS/c16-11-5-3-10(4-6-11)8-14-17-13(15(19)18-14)9-12-2-1-7-20-12/h1-7,9H,8H2,(H,17,18,19)/b13-9+
InChIKeyKPCZVKAIRJSYRD-UKTHLTGXSA-N
MW286.33 g/mol
LogP3.00
Rot. Bonds3

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

(4E)-2-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one (PubChem CID 136893156) has the molecular formula C15H11FN2OS and a molecular weight of 286.33 g/mol. Its IUPAC name is (4E)-2-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
PubChem CID136893156
Molecular FormulaC15H11FN2OS
Molecular Weight286.33 g/mol
Exact Mass286.06
IUPAC Name(4E)-2-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(Cc2ccc(F)cc2)=N/C1=C/c1cccs1
InChIInChI=1S/C15H11FN2OS/c16-11-5-3-10(4-6-11)8-14-17-13(15(19)18-14)9-12-2-1-7-20-12/h1-7,9H,8H2,(H,17,18,19)/b13-9+
InChIKeyKPCZVKAIRJSYRD-UKTHLTGXSA-N
XLogP3.00
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one?
The IUPAC name of (4E)-2-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one (CID 136893156) is (4E)-2-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one is O=C1NC(Cc2ccc(F)cc2)=N/C1=C/c1cccs1.
What is the InChIKey of (4E)-2-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one?
The InChIKey is KPCZVKAIRJSYRD-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H11FN2OS/c16-11-5-3-10(4-6-11)8-14-17-13(15(19)18-14)9-12-2-1-7-20-12/h1-7,9H,8H2,(H,17,18,19)/b13-9+.
What are the key properties of (4E)-2-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one?
(4E)-2-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one has a molecular weight of 286.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 136893156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).