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

C19H16INO4S2 — CID 126339851

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

(5E)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126339851) has the molecular formula C19H16INO4S2 and a molecular weight of 513.38 g/mol. Its IUPAC name is (5E)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126339851
• Molecular Formula: C19H16INO4S2
• Molecular Weight: 513.38 g/mol
• Exact Mass: 512.96
• IUPAC Name: (5E)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccccc1N1C(=O)/C(=C\c2cc(I)c(OC)c(OC)c2)SC1=S
• InChI: InChI=1S/C19H16INO4S2/c1-23-14-7-5-4-6-13(14)21-18(22)16(27-19(21)26)10-11-8-12(20)17(25-3)15(9-11)24-2/h4-10H,1-3H3/b16-10+
• InChIKey: VIQKYJVUIXXBHL-MHWRWJLKSA-N
• XLogP: 4.72
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.38
LogP ≤ 5	4.72
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-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126339851) is (5E)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccccc1N1C(=O)/C(=C\c2cc(I)c(OC)c(OC)c2)SC1=S.

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

The InChIKey is VIQKYJVUIXXBHL-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H16INO4S2/c1-23-14-7-5-4-6-13(14)21-18(22)16(27-19(21)26)10-11-8-12(20)17(25-3)15(9-11)24-2/h4-10H,1-3H3/b16-10+.

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

(5E)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 513.38 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126339851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).