(5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one

C32H24BrCl2FN2O3S — CID 126082776

About (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126082776) has the molecular formula C32H24BrCl2FN2O3S and a molecular weight of 686.43 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126082776
• Molecular Formula: C32H24BrCl2FN2O3S
• Molecular Weight: 686.43 g/mol
• Exact Mass: 684.01
• IUPAC Name: (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C32H24BrCl2FN2O3S/c1-18-4-10-23(15-26(18)34)37-32-38(24-11-5-19(2)27(35)16-24)31(39)29(42-32)14-21-12-25(33)30(28(13-21)40-3)41-17-20-6-8-22(36)9-7-20/h4-16H,17H2,1-3H3/b29-14+,37-32-
• InChIKey: AZKPCFBURBLEMF-OOIQWOSASA-N
• XLogP: 9.91
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.43
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 126082776) is (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is COc1cc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OCc1ccc(F)cc1.

What is the InChIKey of (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is AZKPCFBURBLEMF-OOIQWOSASA-N. The full InChI is InChI=1S/C32H24BrCl2FN2O3S/c1-18-4-10-23(15-26(18)34)37-32-38(24-11-5-19(2)27(35)16-24)31(39)29(42-32)14-21-12-25(33)30(28(13-21)40-3)41-17-20-6-8-22(36)9-7-20/h4-16H,17H2,1-3H3/b29-14+,37-32-.

What are the key properties of (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 686.43 g/mol, XLogP of 9.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126082776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).