(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C27H25BrN2O3S — CID 98070132

About (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 98070132) has the molecular formula C27H25BrN2O3S and a molecular weight of 537.48 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 98070132
• Molecular Formula: C27H25BrN2O3S
• Molecular Weight: 537.48 g/mol
• Exact Mass: 536.08
• IUPAC Name: (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCCOc1c(Br)cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OCC
• InChI: InChI=1S/C27H25BrN2O3S/c1-3-15-33-25-22(28)16-19(17-23(25)32-4-2)18-24-26(31)30(21-13-9-6-10-14-21)27(34-24)29-20-11-7-5-8-12-20/h5-14,16-18H,3-4,15H2,1-2H3/b24-18-,29-27-
• InChIKey: HFPUIUJYBBKJGJ-IJNUXEFVSA-N
• XLogP: 7.45
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.48
LogP ≤ 5	7.45
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-5-ethoxy-4-propoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 98070132) is (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is CCCOc1c(Br)cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OCC.

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

The InChIKey is HFPUIUJYBBKJGJ-IJNUXEFVSA-N. The full InChI is InChI=1S/C27H25BrN2O3S/c1-3-15-33-25-22(28)16-19(17-23(25)32-4-2)18-24-26(31)30(21-13-9-6-10-14-21)27(34-24)29-20-11-7-5-8-12-20/h5-14,16-18H,3-4,15H2,1-2H3/b24-18-,29-27-.

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

(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 537.48 g/mol, XLogP of 7.45, 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-5-ethoxy-4-propoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 98070132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).