(5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one

C23H20ClF3N2O2S — CID 69014302

About (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one

(5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 69014302) has the molecular formula C23H20ClF3N2O2S and a molecular weight of 480.94 g/mol. Its IUPAC name is (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
• PubChem CID: 69014302
• Molecular Formula: C23H20ClF3N2O2S
• Molecular Weight: 480.94 g/mol
• Exact Mass: 480.09
• IUPAC Name: (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
• SMILES: Cc1ccc(/C=C2\SC(N3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)=NC2=O)cc1
• InChI: InChI=1S/C23H20ClF3N2O2S/c1-14-2-4-15(5-3-14)12-19-20(30)28-21(32-19)29-10-8-22(31,9-11-29)16-6-7-18(24)17(13-16)23(25,26)27/h2-7,12-13,31H,8-11H2,1H3/b19-12-
• InChIKey: KQOKARQPRKDPOL-UNOMPAQXSA-N
• XLogP: 5.62
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.94
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one (CID 69014302) is (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one is Cc1ccc(/C=C2\SC(N3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)=NC2=O)cc1.

What is the InChIKey of (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?

The InChIKey is KQOKARQPRKDPOL-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H20ClF3N2O2S/c1-14-2-4-15(5-3-14)12-19-20(30)28-21(32-19)29-10-8-22(31,9-11-29)16-6-7-18(24)17(13-16)23(25,26)27/h2-7,12-13,31H,8-11H2,1H3/b19-12-.

What are the key properties of (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?

(5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 480.94 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 69014302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).