5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C26H22ClNO4S2 — CID 3433770

About 5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3433770) has the molecular formula C26H22ClNO4S2 and a molecular weight of 512.05 g/mol. Its IUPAC name is 5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3433770
• Molecular Formula: C26H22ClNO4S2
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.07
• IUPAC Name: 5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(C=C2SC(=S)N(c3ccccc3OC)C2=O)cc(Cl)c1OCc1ccccc1
• InChI: InChI=1S/C26H22ClNO4S2/c1-3-31-22-14-18(13-19(27)24(22)32-16-17-9-5-4-6-10-17)15-23-25(29)28(26(33)34-23)20-11-7-8-12-21(20)30-2/h4-15H,3,16H2,1-2H3
• InChIKey: DGPLCYJAGTUTKL-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	6.73
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3433770) is 5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C=C2SC(=S)N(c3ccccc3OC)C2=O)cc(Cl)c1OCc1ccccc1.

What is the InChIKey of 5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is DGPLCYJAGTUTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO4S2/c1-3-31-22-14-18(13-19(27)24(22)32-16-17-9-5-4-6-10-17)15-23-25(29)28(26(33)34-23)20-11-7-8-12-21(20)30-2/h4-15H,3,16H2,1-2H3.

What are the key properties of 5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 512.05 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3433770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).