(5Z)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-[(4-methylphenyl)methylidene]imidazol-4-one

C19H16ClFN2OS — CID 46246935

IUPAC(5Z)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-[(4-methylphenyl)methylidene]imidazol-4-one
SMILESCCSC1=N/C(=C\c2ccc(C)cc2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H16ClFN2OS/c1-3-25-19-22-17(10-13-6-4-12(2)5-7-13)18(24)23(19)14-8-9-16(21)15(20)11-14/h4-11H,3H2,1-2H3/b17-10-
InChIKeyAOSOUYRQNBYSSB-YVLHZVERSA-N
MW374.87 g/mol
LogP5.28
Rot. Bonds3

About (5Z)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-[(4-methylphenyl)methylidene]imidazol-4-one

(5Z)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-[(4-methylphenyl)methylidene]imidazol-4-one (PubChem CID 46246935) has the molecular formula C19H16ClFN2OS and a molecular weight of 374.87 g/mol. Its IUPAC name is (5Z)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-[(4-methylphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-[(4-methylphenyl)methylidene]imidazol-4-one
PubChem CID46246935
Molecular FormulaC19H16ClFN2OS
Molecular Weight374.87 g/mol
Exact Mass374.07
IUPAC Name(5Z)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-[(4-methylphenyl)methylidene]imidazol-4-one
SMILESCCSC1=N/C(=C\c2ccc(C)cc2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H16ClFN2OS/c1-3-25-19-22-17(10-13-6-4-12(2)5-7-13)18(24)23(19)14-8-9-16(21)15(20)11-14/h4-11H,3H2,1-2H3/b17-10-
InChIKeyAOSOUYRQNBYSSB-YVLHZVERSA-N
XLogP5.28
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.87
LogP ≤ 55.28
H-Bond Donors ≤ 50
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 (5Z)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-[(4-methylphenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-[(4-methylphenyl)methylidene]imidazol-4-one (CID 46246935) is (5Z)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-[(4-methylphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-[(4-methylphenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-[(4-methylphenyl)methylidene]imidazol-4-one is CCSC1=N/C(=C\c2ccc(C)cc2)C(=O)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of (5Z)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-[(4-methylphenyl)methylidene]imidazol-4-one?
The InChIKey is AOSOUYRQNBYSSB-YVLHZVERSA-N. The full InChI is InChI=1S/C19H16ClFN2OS/c1-3-25-19-22-17(10-13-6-4-12(2)5-7-13)18(24)23(19)14-8-9-16(21)15(20)11-14/h4-11H,3H2,1-2H3/b17-10-.
What are the key properties of (5Z)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-[(4-methylphenyl)methylidene]imidazol-4-one?
(5Z)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-[(4-methylphenyl)methylidene]imidazol-4-one has a molecular weight of 374.87 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-chloro-4-fluorophenyl)-2-ethylsulfanyl-5-[(4-methylphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 46246935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).