(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one

C26H21BrCl2N2O3S — CID 126088124

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

(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126088124) has the molecular formula C26H21BrCl2N2O3S and a molecular weight of 592.34 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)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-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126088124
• Molecular Formula: C26H21BrCl2N2O3S
• Molecular Weight: 592.34 g/mol
• Exact Mass: 589.98
• IUPAC Name: (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1O
• InChI: InChI=1S/C26H21BrCl2N2O3S/c1-4-34-22-10-16(9-19(27)24(22)32)11-23-25(33)31(18-8-6-15(3)21(29)13-18)26(35-23)30-17-7-5-14(2)20(28)12-17/h5-13,32H,4H2,1-3H3/b23-11+,30-26-
• InChIKey: OJAPLLCYAOZDOX-JLDHHGAISA-N
• XLogP: 8.29
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.34
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
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-5-ethoxy-4-hydroxyphenyl)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-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 126088124) is (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)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-5-ethoxy-4-hydroxyphenyl)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-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1O.

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

The InChIKey is OJAPLLCYAOZDOX-JLDHHGAISA-N. The full InChI is InChI=1S/C26H21BrCl2N2O3S/c1-4-34-22-10-16(9-19(27)24(22)32)11-23-25(33)31(18-8-6-15(3)21(29)13-18)26(35-23)30-17-7-5-14(2)20(28)12-17/h5-13,32H,4H2,1-3H3/b23-11+,30-26-.

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

(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 592.34 g/mol, XLogP of 8.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126088124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).