(5E)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H20INO4S2 — CID 126346437

About (5E)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126346437) has the molecular formula C25H20INO4S2 and a molecular weight of 589.48 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126346437
• Molecular Formula: C25H20INO4S2
• Molecular Weight: 589.48 g/mol
• Exact Mass: 588.99
• IUPAC Name: (5E)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(I)cc4)c(OC)c3)SC2=S)cc1
• InChI: InChI=1S/C25H20INO4S2/c1-29-20-10-8-19(9-11-20)27-24(28)23(33-25(27)32)14-17-5-12-21(22(13-17)30-2)31-15-16-3-6-18(26)7-4-16/h3-14H,15H2,1-2H3/b23-14+
• InChIKey: UNXRAXUODAVDLE-OEAKJJBVSA-N
• XLogP: 6.29
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.48
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5E)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126346437) is (5E)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(I)cc4)c(OC)c3)SC2=S)cc1.

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

The InChIKey is UNXRAXUODAVDLE-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H20INO4S2/c1-29-20-10-8-19(9-11-20)27-24(28)23(33-25(27)32)14-17-5-12-21(22(13-17)30-2)31-15-16-3-6-18(26)7-4-16/h3-14H,15H2,1-2H3/b23-14+.

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

(5E)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 589.48 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126346437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).