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

C30H33F6N3O3S — CID 76618652

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

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-hexylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 76618652) has the molecular formula C30H33F6N3O3S and a molecular weight of 629.67 g/mol. Its IUPAC name is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-hexylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-hexylpiperazin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 76618652
• Molecular Formula: C30H33F6N3O3S
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.21
• IUPAC Name: 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-hexylpiperazin-1-yl)-1,3-thiazol-4-one
• SMILES: CCCCCCN1CCN(C2=NC(=O)C(=Cc3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1
• InChI: InChI=1S/C30H33F6N3O3S/c1-3-4-5-6-11-38-12-14-39(15-13-38)28-37-27(40)26(43-28)17-20-7-10-24(25(16-20)41-2)42-19-21-8-9-22(29(31,32)33)18-23(21)30(34,35)36/h7-10,16-18H,3-6,11-15,19H2,1-2H3
• InChIKey: DLFILJBPMRNICO-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 54.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	7.48
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-hexylpiperazin-1-yl)-1,3-thiazol-4-one?

The IUPAC name of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-hexylpiperazin-1-yl)-1,3-thiazol-4-one (CID 76618652) is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-hexylpiperazin-1-yl)-1,3-thiazol-4-one.

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

The canonical SMILES for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-hexylpiperazin-1-yl)-1,3-thiazol-4-one is CCCCCCN1CCN(C2=NC(=O)C(=Cc3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1.

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

The InChIKey is DLFILJBPMRNICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6N3O3S/c1-3-4-5-6-11-38-12-14-39(15-13-38)28-37-27(40)26(43-28)17-20-7-10-24(25(16-20)41-2)42-19-21-8-9-22(29(31,32)33)18-23(21)30(34,35)36/h7-10,16-18H,3-6,11-15,19H2,1-2H3.

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

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-hexylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 629.67 g/mol, XLogP of 7.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-hexylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 76618652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).