1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one

C21H15ClF3NO2S — CID 57396548

About 1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one

1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one (PubChem CID 57396548) has the molecular formula C21H15ClF3NO2S and a molecular weight of 437.87 g/mol. Its IUPAC name is 1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one
• PubChem CID: 57396548
• Molecular Formula: C21H15ClF3NO2S
• Molecular Weight: 437.87 g/mol
• Exact Mass: 437.05
• IUPAC Name: 1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one
• SMILES: C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1Cl
• InChI: InChI=1S/C21H15ClF3NO2S/c1-12(2)20(27)16-8-7-15(9-17(16)22)28-10-19-26-18(11-29-19)13-3-5-14(6-4-13)21(23,24)25/h3-9,11H,1,10H2,2H3
• InChIKey: SZBFSYSMIWEOTD-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 39.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.87
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one?

The IUPAC name of 1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one (CID 57396548) is 1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one.

What is the SMILES notation for 1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one?

The canonical SMILES for 1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1Cl.

What is the InChIKey of 1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one?

The InChIKey is SZBFSYSMIWEOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO2S/c1-12(2)20(27)16-8-7-15(9-17(16)22)28-10-19-26-18(11-29-19)13-3-5-14(6-4-13)21(23,24)25/h3-9,11H,1,10H2,2H3.

What are the key properties of 1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one?

1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one has a molecular weight of 437.87 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 57396548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).