3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C26H17IN2O5S2 — CID 126100609

About 3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 126100609) has the molecular formula C26H17IN2O5S2 and a molecular weight of 628.47 g/mol. Its IUPAC name is 3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• PubChem CID: 126100609
• Molecular Formula: C26H17IN2O5S2
• Molecular Weight: 628.47 g/mol
• Exact Mass: 627.96
• IUPAC Name: 3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• SMILES: COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc(I)c1OCc1ccccc1C#N
• InChI: InChI=1S/C26H17IN2O5S2/c1-33-21-10-15(9-20(27)23(21)34-14-18-6-3-2-5-17(18)13-28)11-22-24(30)29(26(35)36-22)19-8-4-7-16(12-19)25(31)32/h2-12H,14H2,1H3,(H,31,32)/b22-11+
• InChIKey: CWUSEZAKDJMUEC-SSDVNMTOSA-N
• XLogP: 5.85
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.47
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The IUPAC name of 3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 126100609) is 3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

What is the SMILES notation for 3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The canonical SMILES for 3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc(I)c1OCc1ccccc1C#N.

What is the InChIKey of 3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The InChIKey is CWUSEZAKDJMUEC-SSDVNMTOSA-N. The full InChI is InChI=1S/C26H17IN2O5S2/c1-33-21-10-15(9-20(27)23(21)34-14-18-6-3-2-5-17(18)13-28)11-22-24(30)29(26(35)36-22)19-8-4-7-16(12-19)25(31)32/h2-12H,14H2,1H3,(H,31,32)/b22-11+.

What are the key properties of 3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 628.47 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 126100609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).