(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide

C22H18F3N3O3S — CID 34322585

About (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide (PubChem CID 34322585) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
• PubChem CID: 34322585
• Molecular Formula: C22H18F3N3O3S
• Molecular Weight: 461.47 g/mol
• Exact Mass: 461.10
• IUPAC Name: (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
• SMILES: CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NCc2ccccc2OC(F)(F)F)cs1
• InChI: InChI=1S/C22H18F3N3O3S/c1-15(29)28(18-8-3-2-4-9-18)21-27-17(14-32-21)11-12-20(30)26-13-16-7-5-6-10-19(16)31-22(23,24)25/h2-12,14H,13H2,1H3,(H,26,30)/b12-11+
• InChIKey: WWQQCJUEAIEWPW-VAWYXSNFSA-N
• XLogP: 5.06
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.47
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
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 (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide (CID 34322585) is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NCc2ccccc2OC(F)(F)F)cs1.

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

The InChIKey is WWQQCJUEAIEWPW-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c1-15(29)28(18-8-3-2-4-9-18)21-27-17(14-32-21)11-12-20(30)26-13-16-7-5-6-10-19(16)31-22(23,24)25/h2-12,14H,13H2,1H3,(H,26,30)/b12-11+.

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

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide has a molecular weight of 461.47 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 34322585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).