(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1,3-thiazol-4-one

C32H29F6N3O3S — CID 173123017

About (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1,3-thiazol-4-one

(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 173123017) has the molecular formula C32H29F6N3O3S and a molecular weight of 649.66 g/mol. Its IUPAC name is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 173123017
• Molecular Formula: C32H29F6N3O3S
• Molecular Weight: 649.66 g/mol
• Exact Mass: 649.18
• IUPAC Name: (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: COc1cc(/C=C2/SC(N3CCN(c4cc(C)ccc4C)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C32H29F6N3O3S/c1-19-4-5-20(2)25(14-19)40-10-12-41(13-11-40)30-39-29(42)28(45-30)16-21-6-9-26(27(15-21)43-3)44-18-22-7-8-23(31(33,34)35)17-24(22)32(36,37)38/h4-9,14-17H,10-13,18H2,1-3H3/b28-16+
• InChIKey: ZRLLAKWGGVXYPM-LQKURTRISA-N
• XLogP: 7.72
• TPSA: 54.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.66
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 173123017) is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1,3-thiazol-4-one.

What is the SMILES notation for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The canonical SMILES for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1,3-thiazol-4-one is COc1cc(/C=C2/SC(N3CCN(c4cc(C)ccc4C)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The InChIKey is ZRLLAKWGGVXYPM-LQKURTRISA-N. The full InChI is InChI=1S/C32H29F6N3O3S/c1-19-4-5-20(2)25(14-19)40-10-12-41(13-11-40)30-39-29(42)28(45-30)16-21-6-9-26(27(15-21)43-3)44-18-22-7-8-23(31(33,34)35)17-24(22)32(36,37)38/h4-9,14-17H,10-13,18H2,1-3H3/b28-16+.

What are the key properties of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1,3-thiazol-4-one?

(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 649.66 g/mol, XLogP of 7.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 173123017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).