N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide

C20H13ClFN3OS — CID 1190845

About N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 1190845) has the molecular formula C20H13ClFN3OS and a molecular weight of 397.86 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide
• PubChem CID: 1190845
• Molecular Formula: C20H13ClFN3OS
• Molecular Weight: 397.86 g/mol
• Exact Mass: 397.05
• IUPAC Name: N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide
• SMILES: N#CC(=Cc1ccc(F)cc1)C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C20H13ClFN3OS/c21-16-5-1-14(2-6-16)10-18-12-24-20(27-18)25-19(26)15(11-23)9-13-3-7-17(22)8-4-13/h1-9,12H,10H2,(H,24,25,26)
• InChIKey: YPTWRDUCBJIQCI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.86
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide?

The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide (CID 1190845) is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide.

What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide?

The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide is N#CC(=Cc1ccc(F)cc1)C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1.

What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide?

The InChIKey is YPTWRDUCBJIQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3OS/c21-16-5-1-14(2-6-16)10-18-12-24-20(27-18)25-19(26)15(11-23)9-13-3-7-17(22)8-4-13/h1-9,12H,10H2,(H,24,25,26).

What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide?

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 397.86 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 1190845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).