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

C25H21IN2O3S — CID 98076806

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

(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 98076806) has the molecular formula C25H21IN2O3S and a molecular weight of 556.43 g/mol. Its IUPAC name is (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 98076806
• Molecular Formula: C25H21IN2O3S
• Molecular Weight: 556.43 g/mol
• Exact Mass: 556.03
• IUPAC Name: (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCOc1c(I)cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OC
• InChI: InChI=1S/C25H21IN2O3S/c1-3-31-23-20(26)14-17(15-21(23)30-2)16-22-24(29)28(19-12-8-5-9-13-19)25(32-22)27-18-10-6-4-7-11-18/h4-16H,3H2,1-2H3/b22-16-,27-25-
• InChIKey: YCROSZXIDPJHRT-ZOBKUTJXSA-N
• XLogP: 6.51
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.43
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 98076806) is (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is CCOc1c(I)cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OC.

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

The InChIKey is YCROSZXIDPJHRT-ZOBKUTJXSA-N. The full InChI is InChI=1S/C25H21IN2O3S/c1-3-31-23-20(26)14-17(15-21(23)30-2)16-22-24(29)28(19-12-8-5-9-13-19)25(32-22)27-18-10-6-4-7-11-18/h4-16H,3H2,1-2H3/b22-16-,27-25-.

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

(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 556.43 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 98076806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).