2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide

C21H18Cl2FN3O2S — CID 2411944

IUPAC2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F
InChIInChI=1S/C21H18Cl2FN3O2S/c1-12(2)25-19(28)11-30-21-26-17(10-13-7-8-14(22)15(23)9-13)20(29)27(21)18-6-4-3-5-16(18)24/h3-10,12H,11H2,1-2H3,(H,25,28)/b17-10-
InChIKeyMCMASXMTPSVBQB-YVLHZVERSA-N
MW466.37 g/mol
LogP5.13
Rot. Bonds5

About 2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide

2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide (PubChem CID 2411944) has the molecular formula C21H18Cl2FN3O2S and a molecular weight of 466.37 g/mol. Its IUPAC name is 2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
PubChem CID2411944
Molecular FormulaC21H18Cl2FN3O2S
Molecular Weight466.37 g/mol
Exact Mass465.05
IUPAC Name2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F
InChIInChI=1S/C21H18Cl2FN3O2S/c1-12(2)25-19(28)11-30-21-26-17(10-13-7-8-14(22)15(23)9-13)20(29)27(21)18-6-4-3-5-16(18)24/h3-10,12H,11H2,1-2H3,(H,25,28)/b17-10-
InChIKeyMCMASXMTPSVBQB-YVLHZVERSA-N
XLogP5.13
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 55.13
H-Bond Donors ≤ 51
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 2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide (CID 2411944) is 2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide is CC(C)NC(=O)CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F.
What is the InChIKey of 2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide?
The InChIKey is MCMASXMTPSVBQB-YVLHZVERSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O2S/c1-12(2)25-19(28)11-30-21-26-17(10-13-7-8-14(22)15(23)9-13)20(29)27(21)18-6-4-3-5-16(18)24/h3-10,12H,11H2,1-2H3,(H,25,28)/b17-10-.
What are the key properties of 2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide?
2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide has a molecular weight of 466.37 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide is sourced from PubChem (CID 2411944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).