(5Z)-3-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H18Cl2INO3S2 — CID 126344177

About (5Z)-3-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126344177) has the molecular formula C25H18Cl2INO3S2 and a molecular weight of 642.37 g/mol. Its IUPAC name is (5Z)-3-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126344177
• Molecular Formula: C25H18Cl2INO3S2
• Molecular Weight: 642.37 g/mol
• Exact Mass: 640.91
• IUPAC Name: (5Z)-3-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCc1ccccc1Cl
• InChI: InChI=1S/C25H18Cl2INO3S2/c1-2-31-21-11-15(10-20(28)23(21)32-14-16-6-3-4-9-19(16)27)12-22-24(30)29(25(33)34-22)18-8-5-7-17(26)13-18/h3-13H,2,14H2,1H3/b22-12-
• InChIKey: BYBXREFOTSQKDO-UUYOSTAYSA-N
• XLogP: 7.98
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.37
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126344177) is (5Z)-3-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCc1ccccc1Cl.

What is the InChIKey of (5Z)-3-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is BYBXREFOTSQKDO-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H18Cl2INO3S2/c1-2-31-21-11-15(10-20(28)23(21)32-14-16-6-3-4-9-19(16)27)12-22-24(30)29(25(33)34-22)18-8-5-7-17(26)13-18/h3-13H,2,14H2,1H3/b22-12-.

What are the key properties of (5Z)-3-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 642.37 g/mol, XLogP of 7.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126344177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).