(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-fluorophenyl)imidazol-4-one

C22H19Cl2FN2O2S — CID 16504132

IUPAC(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-fluorophenyl)imidazol-4-one
SMILESCC(C)(C)C(=O)CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F
InChIInChI=1S/C22H19Cl2FN2O2S/c1-22(2,3)19(28)12-30-21-26-17(11-13-8-9-14(23)15(24)10-13)20(29)27(21)18-7-5-4-6-16(18)25/h4-11H,12H2,1-3H3/b17-11-
InChIKeyUTFPIBJNUNPITC-BOPFTXTBSA-N
MW465.38 g/mol
LogP6.22
Rot. Bonds4

About (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-fluorophenyl)imidazol-4-one

(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-fluorophenyl)imidazol-4-one (PubChem CID 16504132) has the molecular formula C22H19Cl2FN2O2S and a molecular weight of 465.38 g/mol. Its IUPAC name is (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-fluorophenyl)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-fluorophenyl)imidazol-4-one
PubChem CID16504132
Molecular FormulaC22H19Cl2FN2O2S
Molecular Weight465.38 g/mol
Exact Mass464.05
IUPAC Name(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-fluorophenyl)imidazol-4-one
SMILESCC(C)(C)C(=O)CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F
InChIInChI=1S/C22H19Cl2FN2O2S/c1-22(2,3)19(28)12-30-21-26-17(11-13-8-9-14(23)15(24)10-13)20(29)27(21)18-7-5-4-6-16(18)25/h4-11H,12H2,1-3H3/b17-11-
InChIKeyUTFPIBJNUNPITC-BOPFTXTBSA-N
XLogP6.22
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.38
LogP ≤ 56.22
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 (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-fluorophenyl)imidazol-4-one?
The IUPAC name of (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-fluorophenyl)imidazol-4-one (CID 16504132) is (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-fluorophenyl)imidazol-4-one.
What is the SMILES notation for (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-fluorophenyl)imidazol-4-one?
The canonical SMILES for (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-fluorophenyl)imidazol-4-one is CC(C)(C)C(=O)CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F.
What is the InChIKey of (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-fluorophenyl)imidazol-4-one?
The InChIKey is UTFPIBJNUNPITC-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H19Cl2FN2O2S/c1-22(2,3)19(28)12-30-21-26-17(11-13-8-9-14(23)15(24)10-13)20(29)27(21)18-7-5-4-6-16(18)25/h4-11H,12H2,1-3H3/b17-11-.
What are the key properties of (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-fluorophenyl)imidazol-4-one?
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-fluorophenyl)imidazol-4-one has a molecular weight of 465.38 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-fluorophenyl)imidazol-4-one is sourced from PubChem (CID 16504132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).