(5Z)-2-(4-naphthalen-1-ylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one

C29H22F3N3O2S — CID 6520306

About (5Z)-2-(4-naphthalen-1-ylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one

(5Z)-2-(4-naphthalen-1-ylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 6520306) has the molecular formula C29H22F3N3O2S and a molecular weight of 533.58 g/mol. Its IUPAC name is (5Z)-2-(4-naphthalen-1-ylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-naphthalen-1-ylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 6520306
• Molecular Formula: C29H22F3N3O2S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.14
• IUPAC Name: (5Z)-2-(4-naphthalen-1-ylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCN(c3cccc4ccccc34)CC2)S/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1
• InChI: InChI=1S/C29H22F3N3O2S/c30-29(31,32)21-8-3-7-20(17-21)25-12-11-22(37-25)18-26-27(36)33-28(38-26)35-15-13-34(14-16-35)24-10-4-6-19-5-1-2-9-23(19)24/h1-12,17-18H,13-16H2/b26-18-
• InChIKey: BTTSERMMEQYDKA-ITYLOYPMSA-N
• XLogP: 6.91
• TPSA: 49.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-naphthalen-1-ylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-(4-naphthalen-1-ylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one (CID 6520306) is (5Z)-2-(4-naphthalen-1-ylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-2-(4-naphthalen-1-ylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCN(c3cccc4ccccc34)CC2)S/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1.

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

The InChIKey is BTTSERMMEQYDKA-ITYLOYPMSA-N. The full InChI is InChI=1S/C29H22F3N3O2S/c30-29(31,32)21-8-3-7-20(17-21)25-12-11-22(37-25)18-26-27(36)33-28(38-26)35-15-13-34(14-16-35)24-10-4-6-19-5-1-2-9-23(19)24/h1-12,17-18H,13-16H2/b26-18-.

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

(5Z)-2-(4-naphthalen-1-ylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 533.58 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-naphthalen-1-ylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 6520306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).