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

C20H12Cl3F3N2OS — CID 18827729

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

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 18827729) has the molecular formula C20H12Cl3F3N2OS and a molecular weight of 491.75 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 18827729
• Molecular Formula: C20H12Cl3F3N2OS
• Molecular Weight: 491.75 g/mol
• Exact Mass: 489.97
• IUPAC Name: (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)Nc1ncc(Cc2cc(Cl)cc(Cl)c2)s1
• InChI: InChI=1S/C20H12Cl3F3N2OS/c21-13-5-12(6-14(22)9-13)7-15-10-27-19(30-15)28-18(29)4-2-11-1-3-17(23)16(8-11)20(24,25)26/h1-6,8-10H,7H2,(H,27,28,29)/b4-2+
• InChIKey: AATMNRAGNFCTFL-DUXPYHPUSA-N
• XLogP: 7.36
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.75
LogP ≤ 5	7.36
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 (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 18827729) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)Nc1ncc(Cc2cc(Cl)cc(Cl)c2)s1.

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

The InChIKey is AATMNRAGNFCTFL-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H12Cl3F3N2OS/c21-13-5-12(6-14(22)9-13)7-15-10-27-19(30-15)28-18(29)4-2-11-1-3-17(23)16(8-11)20(24,25)26/h1-6,8-10H,7H2,(H,27,28,29)/b4-2+.

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

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 491.75 g/mol, XLogP of 7.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[5-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 18827729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).