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

C18H16ClFN2OS2 — CID 46246818

IUPAC(5E)-2-butylsulfanyl-3-(3-chloro-4-fluorophenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESCCCCSC1=N/C(=C/c2cccs2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H16ClFN2OS2/c1-2-3-8-25-18-21-16(11-13-5-4-9-24-13)17(23)22(18)12-6-7-15(20)14(19)10-12/h4-7,9-11H,2-3,8H2,1H3/b16-11+
InChIKeyYXLVYVNZTIMAJC-LFIBNONCSA-N
MW394.92 g/mol
LogP5.82
Rot. Bonds5

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

(5E)-2-butylsulfanyl-3-(3-chloro-4-fluorophenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one (PubChem CID 46246818) has the molecular formula C18H16ClFN2OS2 and a molecular weight of 394.92 g/mol. Its IUPAC name is (5E)-2-butylsulfanyl-3-(3-chloro-4-fluorophenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one.

Molecular Properties

Compound Name(5E)-2-butylsulfanyl-3-(3-chloro-4-fluorophenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
PubChem CID46246818
Molecular FormulaC18H16ClFN2OS2
Molecular Weight394.92 g/mol
Exact Mass394.04
IUPAC Name(5E)-2-butylsulfanyl-3-(3-chloro-4-fluorophenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESCCCCSC1=N/C(=C/c2cccs2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H16ClFN2OS2/c1-2-3-8-25-18-21-16(11-13-5-4-9-24-13)17(23)22(18)12-6-7-15(20)14(19)10-12/h4-7,9-11H,2-3,8H2,1H3/b16-11+
InChIKeyYXLVYVNZTIMAJC-LFIBNONCSA-N
XLogP5.82
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.92
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-butylsulfanyl-3-(3-chloro-4-fluorophenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The IUPAC name of (5E)-2-butylsulfanyl-3-(3-chloro-4-fluorophenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one (CID 46246818) is (5E)-2-butylsulfanyl-3-(3-chloro-4-fluorophenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one.
What is the SMILES notation for (5E)-2-butylsulfanyl-3-(3-chloro-4-fluorophenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The canonical SMILES for (5E)-2-butylsulfanyl-3-(3-chloro-4-fluorophenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one is CCCCSC1=N/C(=C/c2cccs2)C(=O)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of (5E)-2-butylsulfanyl-3-(3-chloro-4-fluorophenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The InChIKey is YXLVYVNZTIMAJC-LFIBNONCSA-N. The full InChI is InChI=1S/C18H16ClFN2OS2/c1-2-3-8-25-18-21-16(11-13-5-4-9-24-13)17(23)22(18)12-6-7-15(20)14(19)10-12/h4-7,9-11H,2-3,8H2,1H3/b16-11+.
What are the key properties of (5E)-2-butylsulfanyl-3-(3-chloro-4-fluorophenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one?
(5E)-2-butylsulfanyl-3-(3-chloro-4-fluorophenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one has a molecular weight of 394.92 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-butylsulfanyl-3-(3-chloro-4-fluorophenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 46246818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).