5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H16INO3S2 — CID 2910725

About 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2910725) has the molecular formula C19H16INO3S2 and a molecular weight of 497.38 g/mol. Its IUPAC name is 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2910725
• Molecular Formula: C19H16INO3S2
• Molecular Weight: 497.38 g/mol
• Exact Mass: 496.96
• IUPAC Name: 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(C=C2SC(=S)N(CCc3ccccc3)C2=O)cc(I)c1O
• InChI: InChI=1S/C19H16INO3S2/c1-24-15-10-13(9-14(20)17(15)22)11-16-18(23)21(19(25)26-16)8-7-12-5-3-2-4-6-12/h2-6,9-11,22H,7-8H2,1H3
• InChIKey: BBEZVFPIHQDTPJ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.38
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
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 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2910725) is 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(C=C2SC(=S)N(CCc3ccccc3)C2=O)cc(I)c1O.

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

The InChIKey is BBEZVFPIHQDTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16INO3S2/c1-24-15-10-13(9-14(20)17(15)22)11-16-18(23)21(19(25)26-16)8-7-12-5-3-2-4-6-12/h2-6,9-11,22H,7-8H2,1H3.

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

5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 497.38 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2910725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).