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

C24H17BrCl2N2O2S — CID 126097217

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

(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126097217) has the molecular formula C24H17BrCl2N2O2S and a molecular weight of 548.29 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126097217
• Molecular Formula: C24H17BrCl2N2O2S
• Molecular Weight: 548.29 g/mol
• Exact Mass: 545.96
• IUPAC Name: (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2\S/C(=C/c3cc(Br)ccc3O)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl
• InChI: InChI=1S/C24H17BrCl2N2O2S/c1-13-3-6-17(11-19(13)26)28-24-29(18-7-4-14(2)20(27)12-18)23(31)22(32-24)10-15-9-16(25)5-8-21(15)30/h3-12,30H,1-2H3/b22-10+,28-24-
• InChIKey: QSVSOAUEZNRLRG-QDVJMUDCSA-N
• XLogP: 7.89
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.29
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 126097217) is (5E)-5-[(5-bromo-2-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-[(5-bromo-2-hydroxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\S/C(=C/c3cc(Br)ccc3O)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl.

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

The InChIKey is QSVSOAUEZNRLRG-QDVJMUDCSA-N. The full InChI is InChI=1S/C24H17BrCl2N2O2S/c1-13-3-6-17(11-19(13)26)28-24-29(18-7-4-14(2)20(27)12-18)23(31)22(32-24)10-15-9-16(25)5-8-21(15)30/h3-12,30H,1-2H3/b22-10+,28-24-.

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

(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 548.29 g/mol, XLogP of 7.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126097217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).