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

C20H18INO3S2 — CID 126357851

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

(5Z)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126357851) has the molecular formula C20H18INO3S2 and a molecular weight of 511.41 g/mol. Its IUPAC name is (5Z)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126357851
• Molecular Formula: C20H18INO3S2
• Molecular Weight: 511.41 g/mol
• Exact Mass: 510.98
• IUPAC Name: (5Z)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)cc(I)c1OC
• InChI: InChI=1S/C20H18INO3S2/c1-4-25-16-10-13(9-15(21)18(16)24-3)11-17-19(23)22(20(26)27-17)14-7-5-6-12(2)8-14/h5-11H,4H2,1-3H3/b17-11-
• InChIKey: WTDNQOTYAIRESP-BOPFTXTBSA-N
• XLogP: 5.41
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.41
LogP ≤ 5	5.41
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)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126357851) is (5Z)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)cc(I)c1OC.

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

The InChIKey is WTDNQOTYAIRESP-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H18INO3S2/c1-4-25-16-10-13(9-15(21)18(16)24-3)11-17-19(23)22(20(26)27-17)14-7-5-6-12(2)8-14/h5-11H,4H2,1-3H3/b17-11-.

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

(5Z)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 511.41 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126357851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).