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

C25H20INO3S2 — CID 18773085

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

(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18773085) has the molecular formula C25H20INO3S2 and a molecular weight of 573.48 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18773085
• Molecular Formula: C25H20INO3S2
• Molecular Weight: 573.48 g/mol
• Exact Mass: 572.99
• IUPAC Name: (5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CN2C(=O)/C(=C\c3ccc(OCc4ccc(I)cc4)cc3)SC2=S)cc1
• InChI: InChI=1S/C25H20INO3S2/c1-29-21-10-6-18(7-11-21)15-27-24(28)23(32-25(27)31)14-17-4-12-22(13-5-17)30-16-19-2-8-20(26)9-3-19/h2-14H,15-16H2,1H3/b23-14+
• InChIKey: ISDXFEITGLZYDO-OEAKJJBVSA-N
• XLogP: 6.28
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.48
LogP ≤ 5	6.28
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 (5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18773085) is (5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)/C(=C\c3ccc(OCc4ccc(I)cc4)cc3)SC2=S)cc1.

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

The InChIKey is ISDXFEITGLZYDO-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H20INO3S2/c1-29-21-10-6-18(7-11-21)15-27-24(28)23(32-25(27)31)14-17-4-12-22(13-5-17)30-16-19-2-8-20(26)9-3-19/h2-14H,15-16H2,1H3/b23-14+.

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

(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 573.48 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18773085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).