(5E)-5-[(3,4-dichlorophenyl)methylidene]-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2-fluorophenyl)imidazol-4-one

C21H15Cl2FN4O2S — CID 60565059

IUPAC(5E)-5-[(3,4-dichlorophenyl)methylidene]-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2-fluorophenyl)imidazol-4-one
SMILESCCc1nc(CSC2=N/C(=C/c3ccc(Cl)c(Cl)c3)C(=O)N2c2ccccc2F)no1
InChIInChI=1S/C21H15Cl2FN4O2S/c1-2-19-26-18(27-30-19)11-31-21-25-16(10-12-7-8-13(22)14(23)9-12)20(29)28(21)17-6-4-3-5-15(17)24/h3-10H,2,11H2,1H3/b16-10+
InChIKeyMSRODZKQPRRHJP-MHWRWJLKSA-N
MW477.35 g/mol
LogP5.76
Rot. Bonds5

About (5E)-5-[(3,4-dichlorophenyl)methylidene]-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2-fluorophenyl)imidazol-4-one

(5E)-5-[(3,4-dichlorophenyl)methylidene]-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2-fluorophenyl)imidazol-4-one (PubChem CID 60565059) has the molecular formula C21H15Cl2FN4O2S and a molecular weight of 477.35 g/mol. Its IUPAC name is (5E)-5-[(3,4-dichlorophenyl)methylidene]-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2-fluorophenyl)imidazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,4-dichlorophenyl)methylidene]-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2-fluorophenyl)imidazol-4-one
PubChem CID60565059
Molecular FormulaC21H15Cl2FN4O2S
Molecular Weight477.35 g/mol
Exact Mass476.03
IUPAC Name(5E)-5-[(3,4-dichlorophenyl)methylidene]-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2-fluorophenyl)imidazol-4-one
SMILESCCc1nc(CSC2=N/C(=C/c3ccc(Cl)c(Cl)c3)C(=O)N2c2ccccc2F)no1
InChIInChI=1S/C21H15Cl2FN4O2S/c1-2-19-26-18(27-30-19)11-31-21-25-16(10-12-7-8-13(22)14(23)9-12)20(29)28(21)17-6-4-3-5-15(17)24/h3-10H,2,11H2,1H3/b16-10+
InChIKeyMSRODZKQPRRHJP-MHWRWJLKSA-N
XLogP5.76
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.35
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(3,4-dichlorophenyl)methylidene]-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2-fluorophenyl)imidazol-4-one?
The IUPAC name of (5E)-5-[(3,4-dichlorophenyl)methylidene]-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2-fluorophenyl)imidazol-4-one (CID 60565059) is (5E)-5-[(3,4-dichlorophenyl)methylidene]-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2-fluorophenyl)imidazol-4-one.
What is the SMILES notation for (5E)-5-[(3,4-dichlorophenyl)methylidene]-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2-fluorophenyl)imidazol-4-one?
The canonical SMILES for (5E)-5-[(3,4-dichlorophenyl)methylidene]-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2-fluorophenyl)imidazol-4-one is CCc1nc(CSC2=N/C(=C/c3ccc(Cl)c(Cl)c3)C(=O)N2c2ccccc2F)no1.
What is the InChIKey of (5E)-5-[(3,4-dichlorophenyl)methylidene]-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2-fluorophenyl)imidazol-4-one?
The InChIKey is MSRODZKQPRRHJP-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H15Cl2FN4O2S/c1-2-19-26-18(27-30-19)11-31-21-25-16(10-12-7-8-13(22)14(23)9-12)20(29)28(21)17-6-4-3-5-15(17)24/h3-10H,2,11H2,1H3/b16-10+.
What are the key properties of (5E)-5-[(3,4-dichlorophenyl)methylidene]-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2-fluorophenyl)imidazol-4-one?
(5E)-5-[(3,4-dichlorophenyl)methylidene]-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2-fluorophenyl)imidazol-4-one has a molecular weight of 477.35 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-dichlorophenyl)methylidene]-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2-fluorophenyl)imidazol-4-one is sourced from PubChem (CID 60565059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).