(5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one

C22H14ClFN2O2S2 — CID 16544038

IUPAC(5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
SMILESO=C(CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)c1ccc(Cl)s1
InChIInChI=1S/C22H14ClFN2O2S2/c23-20-11-10-19(30-20)18(27)13-29-22-25-17(12-14-4-2-1-3-5-14)21(28)26(22)16-8-6-15(24)7-9-16/h1-12H,13H2/b17-12+
InChIKeySSMYRMGKERGPMU-SFQUDFHCSA-N
MW456.95 g/mol
LogP5.90
Rot. Bonds5

About (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one

(5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one (PubChem CID 16544038) has the molecular formula C22H14ClFN2O2S2 and a molecular weight of 456.95 g/mol. Its IUPAC name is (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
PubChem CID16544038
Molecular FormulaC22H14ClFN2O2S2
Molecular Weight456.95 g/mol
Exact Mass456.02
IUPAC Name(5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
SMILESO=C(CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)c1ccc(Cl)s1
InChIInChI=1S/C22H14ClFN2O2S2/c23-20-11-10-19(30-20)18(27)13-29-22-25-17(12-14-4-2-1-3-5-14)21(28)26(22)16-8-6-15(24)7-9-16/h1-12H,13H2/b17-12+
InChIKeySSMYRMGKERGPMU-SFQUDFHCSA-N
XLogP5.90
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one?
The IUPAC name of (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one (CID 16544038) is (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one.
What is the SMILES notation for (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one?
The canonical SMILES for (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one is O=C(CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)c1ccc(Cl)s1.
What is the InChIKey of (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one?
The InChIKey is SSMYRMGKERGPMU-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H14ClFN2O2S2/c23-20-11-10-19(30-20)18(27)13-29-22-25-17(12-14-4-2-1-3-5-14)21(28)26(22)16-8-6-15(24)7-9-16/h1-12H,13H2/b17-12+.
What are the key properties of (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one?
(5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one has a molecular weight of 456.95 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one is sourced from PubChem (CID 16544038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).