(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C31H23BrCl2N2O3S — CID 99664741

About (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 99664741) has the molecular formula C31H23BrCl2N2O3S and a molecular weight of 654.41 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 99664741
• Molecular Formula: C31H23BrCl2N2O3S
• Molecular Weight: 654.41 g/mol
• Exact Mass: 652.00
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C31H23BrCl2N2O3S/c1-2-38-27-16-20(15-25(32)29(27)39-19-21-13-14-22(33)18-26(21)34)17-28-30(37)36(24-11-7-4-8-12-24)31(40-28)35-23-9-5-3-6-10-23/h3-18H,2,19H2,1H3/b28-17-,35-31-
• InChIKey: GVONHRRBEQZBLE-BHDRSVJMSA-N
• XLogP: 9.54
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.41
LogP ≤ 5	9.54
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 (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 99664741) is (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is GVONHRRBEQZBLE-BHDRSVJMSA-N. The full InChI is InChI=1S/C31H23BrCl2N2O3S/c1-2-38-27-16-20(15-25(32)29(27)39-19-21-13-14-22(33)18-26(21)34)17-28-30(37)36(24-11-7-4-8-12-24)31(40-28)35-23-9-5-3-6-10-23/h3-18H,2,19H2,1H3/b28-17-,35-31-.

What are the key properties of (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 654.41 g/mol, XLogP of 9.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 99664741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).