N-(2-cyanoethyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide

C23H20Cl2N4O2S — CID 42966257

About N-(2-cyanoethyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide

N-(2-cyanoethyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide (PubChem CID 42966257) has the molecular formula C23H20Cl2N4O2S and a molecular weight of 487.41 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide
• PubChem CID: 42966257
• Molecular Formula: C23H20Cl2N4O2S
• Molecular Weight: 487.41 g/mol
• Exact Mass: 486.07
• IUPAC Name: N-(2-cyanoethyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3ccc(Cl)c(Cl)c3)N=C2SCC(=O)N(C)CCC#N)cc1
• InChI: InChI=1S/C23H20Cl2N4O2S/c1-15-4-7-17(8-5-15)29-22(31)20(13-16-6-9-18(24)19(25)12-16)27-23(29)32-14-21(30)28(2)11-3-10-26/h4-9,12-13H,3,11,14H2,1-2H3/b20-13-
• InChIKey: CSLOCIYDBSOZOL-MOSHPQCFSA-N
• XLogP: 5.15
• TPSA: 76.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.41
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide?

The IUPAC name of N-(2-cyanoethyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide (CID 42966257) is N-(2-cyanoethyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide.

What is the SMILES notation for N-(2-cyanoethyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide?

The canonical SMILES for N-(2-cyanoethyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide is Cc1ccc(N2C(=O)/C(=C/c3ccc(Cl)c(Cl)c3)N=C2SCC(=O)N(C)CCC#N)cc1.

What is the InChIKey of N-(2-cyanoethyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide?

The InChIKey is CSLOCIYDBSOZOL-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2S/c1-15-4-7-17(8-5-15)29-22(31)20(13-16-6-9-18(24)19(25)12-16)27-23(29)32-14-21(30)28(2)11-3-10-26/h4-9,12-13H,3,11,14H2,1-2H3/b20-13-.

What are the key properties of N-(2-cyanoethyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide?

N-(2-cyanoethyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 487.41 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 42966257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).