(5E)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one

C16H12ClFN2OS2 — CID 46246815

IUPAC(5E)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESCCSC1=N/C(=C/c2cccs2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12ClFN2OS2/c1-2-22-16-19-14(9-11-4-3-7-23-11)15(21)20(16)10-5-6-13(18)12(17)8-10/h3-9H,2H2,1H3/b14-9+
InChIKeyMCEIGSUTNXMQIL-NTEUORMPSA-N
MW366.87 g/mol
LogP5.04
Rot. Bonds3

About (5E)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one

(5E)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one (PubChem CID 46246815) has the molecular formula C16H12ClFN2OS2 and a molecular weight of 366.87 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one.

Molecular Properties

Compound Name(5E)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
PubChem CID46246815
Molecular FormulaC16H12ClFN2OS2
Molecular Weight366.87 g/mol
Exact Mass366.01
IUPAC Name(5E)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESCCSC1=N/C(=C/c2cccs2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12ClFN2OS2/c1-2-22-16-19-14(9-11-4-3-7-23-11)15(21)20(16)10-5-6-13(18)12(17)8-10/h3-9H,2H2,1H3/b14-9+
InChIKeyMCEIGSUTNXMQIL-NTEUORMPSA-N
XLogP5.04
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.87
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The IUPAC name of (5E)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one (CID 46246815) is (5E)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one.
What is the SMILES notation for (5E)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The canonical SMILES for (5E)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one is CCSC1=N/C(=C/c2cccs2)C(=O)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of (5E)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The InChIKey is MCEIGSUTNXMQIL-NTEUORMPSA-N. The full InChI is InChI=1S/C16H12ClFN2OS2/c1-2-22-16-19-14(9-11-4-3-7-23-11)15(21)20(16)10-5-6-13(18)12(17)8-10/h3-9H,2H2,1H3/b14-9+.
What are the key properties of (5E)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
(5E)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one has a molecular weight of 366.87 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 46246815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).