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

C30H23Cl2F6N3O3S — CID 173123253

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

(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 173123253) has the molecular formula C30H23Cl2F6N3O3S and a molecular weight of 690.49 g/mol. Its IUPAC name is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 173123253
• Molecular Formula: C30H23Cl2F6N3O3S
• Molecular Weight: 690.49 g/mol
• Exact Mass: 689.07
• IUPAC Name: (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: COc1cc(/C=C2/SC(N3CCN(c4cccc(Cl)c4Cl)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C30H23Cl2F6N3O3S/c1-43-24-13-17(5-8-23(24)44-16-18-6-7-19(29(33,34)35)15-20(18)30(36,37)38)14-25-27(42)39-28(45-25)41-11-9-40(10-12-41)22-4-2-3-21(31)26(22)32/h2-8,13-15H,9-12,16H2,1H3/b25-14+
• InChIKey: KZEVQRXBEMHCCU-AFUMVMLFSA-N
• XLogP: 8.41
• 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	690.49
LogP ≤ 5	8.41
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-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 173123253) is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is COc1cc(/C=C2/SC(N3CCN(c4cccc(Cl)c4Cl)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-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The InChIKey is KZEVQRXBEMHCCU-AFUMVMLFSA-N. The full InChI is InChI=1S/C30H23Cl2F6N3O3S/c1-43-24-13-17(5-8-23(24)44-16-18-6-7-19(29(33,34)35)15-20(18)30(36,37)38)14-25-27(42)39-28(45-25)41-11-9-40(10-12-41)22-4-2-3-21(31)26(22)32/h2-8,13-15H,9-12,16H2,1H3/b25-14+.

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

(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 690.49 g/mol, XLogP of 8.41, 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-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 173123253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).