(Z)-N-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C23H14ClF3N2O2S — CID 54727459

About (Z)-N-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-N-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 54727459) has the molecular formula C23H14ClF3N2O2S and a molecular weight of 474.89 g/mol. Its IUPAC name is (Z)-N-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 54727459
• Molecular Formula: C23H14ClF3N2O2S
• Molecular Weight: 474.89 g/mol
• Exact Mass: 474.04
• IUPAC Name: (Z)-N-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: N#C/C(C(=O)Nc1ccc(Sc2ccc(Cl)cc2)cc1)=C(/O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C23H14ClF3N2O2S/c24-16-5-9-18(10-6-16)32-19-11-7-17(8-12-19)29-22(31)20(13-28)21(30)14-1-3-15(4-2-14)23(25,26)27/h1-12,30H,(H,29,31)/b21-20-
• InChIKey: WPBIKUZMDZXFBE-MRCUWXFGSA-N
• XLogP: 6.94
• TPSA: 73.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.89
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (Z)-N-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 54727459) is (Z)-N-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-N-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (Z)-N-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(C(=O)Nc1ccc(Sc2ccc(Cl)cc2)cc1)=C(/O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (Z)-N-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is WPBIKUZMDZXFBE-MRCUWXFGSA-N. The full InChI is InChI=1S/C23H14ClF3N2O2S/c24-16-5-9-18(10-6-16)32-19-11-7-17(8-12-19)29-22(31)20(13-28)21(30)14-1-3-15(4-2-14)23(25,26)27/h1-12,30H,(H,29,31)/b21-20-.

What are the key properties of (Z)-N-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

(Z)-N-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 474.89 g/mol, XLogP of 6.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 54727459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).