(5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one

C28H26BrClN2O3S — CID 126086134

About (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one

(5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one (PubChem CID 126086134) has the molecular formula C28H26BrClN2O3S and a molecular weight of 585.95 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
• PubChem CID: 126086134
• Molecular Formula: C28H26BrClN2O3S
• Molecular Weight: 585.95 g/mol
• Exact Mass: 584.05
• IUPAC Name: (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)c(Br)cc1OCc1ccccc1
• InChI: InChI=1S/C28H26BrClN2O3S/c1-18(2)16-32-27(33)26(36-28(32)31-22-11-9-21(30)10-12-22)14-20-13-24(34-3)25(15-23(20)29)35-17-19-7-5-4-6-8-19/h4-15,18H,16-17H2,1-3H3/b26-14-,31-28+
• InChIKey: LKIGTMVKKVQCPX-XVHVQTHLSA-N
• XLogP: 7.95
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.95
LogP ≤ 5	7.95
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-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one (CID 126086134) is (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)c(Br)cc1OCc1ccccc1.

What is the InChIKey of (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one?

The InChIKey is LKIGTMVKKVQCPX-XVHVQTHLSA-N. The full InChI is InChI=1S/C28H26BrClN2O3S/c1-18(2)16-32-27(33)26(36-28(32)31-22-11-9-21(30)10-12-22)14-20-13-24(34-3)25(15-23(20)29)35-17-19-7-5-4-6-8-19/h4-15,18H,16-17H2,1-3H3/b26-14-,31-28+.

What are the key properties of (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one?

(5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one has a molecular weight of 585.95 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 126086134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).