N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C20H13Cl2F3N2OS — CID 5162943

About N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 5162943) has the molecular formula C20H13Cl2F3N2OS and a molecular weight of 457.30 g/mol. Its IUPAC name is N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 5162943
• Molecular Formula: C20H13Cl2F3N2OS
• Molecular Weight: 457.30 g/mol
• Exact Mass: 456.01
• IUPAC Name: N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: O=C(C=Cc1cccc(C(F)(F)F)c1)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1
• InChI: InChI=1S/C20H13Cl2F3N2OS/c21-16-6-4-13(10-17(16)22)9-15-11-26-19(29-15)27-18(28)7-5-12-2-1-3-14(8-12)20(23,24)25/h1-8,10-11H,9H2,(H,26,27,28)
• InChIKey: UIJSAYOSNFPPOZ-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.30
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 5162943) is N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is O=C(C=Cc1cccc(C(F)(F)F)c1)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1.

What is the InChIKey of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is UIJSAYOSNFPPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N2OS/c21-16-6-4-13(10-17(16)22)9-15-11-26-19(29-15)27-18(28)7-5-12-2-1-3-14(8-12)20(23,24)25/h1-8,10-11H,9H2,(H,26,27,28).

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

N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 457.30 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 5162943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).