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

C25H19BrCl2N2O4S — CID 137051074

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

(5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137051074) has the molecular formula C25H19BrCl2N2O4S and a molecular weight of 594.31 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137051074
• Molecular Formula: C25H19BrCl2N2O4S
• Molecular Weight: 594.31 g/mol
• Exact Mass: 591.96
• IUPAC Name: (5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/N=C2/NC(=O)/C(=C\c3cc(OC)c(OCc4ccc(Cl)cc4Cl)cc3Br)S2)cc1
• InChI: InChI=1S/C25H19BrCl2N2O4S/c1-32-18-7-5-17(6-8-18)29-25-30-24(31)23(35-25)10-15-9-21(33-2)22(12-19(15)26)34-13-14-3-4-16(27)11-20(14)28/h3-12H,13H2,1-2H3,(H,29,30,31)/b23-10+
• InChIKey: WFVXECXYBWATJS-AUEPDCJTSA-N
• XLogP: 7.24
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.31
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137051074) is (5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2/NC(=O)/C(=C\c3cc(OC)c(OCc4ccc(Cl)cc4Cl)cc3Br)S2)cc1.

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

The InChIKey is WFVXECXYBWATJS-AUEPDCJTSA-N. The full InChI is InChI=1S/C25H19BrCl2N2O4S/c1-32-18-7-5-17(6-8-18)29-25-30-24(31)23(35-25)10-15-9-21(33-2)22(12-19(15)26)34-13-14-3-4-16(27)11-20(14)28/h3-12H,13H2,1-2H3,(H,29,30,31)/b23-10+.

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

(5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 594.31 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137051074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).