(5E)-5-[(3-chlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H14ClNO2S2 — CID 96874665

About (5E)-5-[(3-chlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3-chlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 96874665) has the molecular formula C18H14ClNO2S2 and a molecular weight of 375.90 g/mol. Its IUPAC name is (5E)-5-[(3-chlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-chlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 96874665
• Molecular Formula: C18H14ClNO2S2
• Molecular Weight: 375.90 g/mol
• Exact Mass: 375.02
• IUPAC Name: (5E)-5-[(3-chlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C\c3cccc(Cl)c3)SC2=S)cc1
• InChI: InChI=1S/C18H14ClNO2S2/c1-2-22-15-8-6-14(7-9-15)20-17(21)16(24-18(20)23)11-12-4-3-5-13(19)10-12/h3-11H,2H2,1H3/b16-11+
• InChIKey: VRIANEURHJCVGQ-LFIBNONCSA-N
• XLogP: 5.14
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.90
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5E)-5-[(3-chlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-chlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 96874665) is (5E)-5-[(3-chlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3-chlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C\c3cccc(Cl)c3)SC2=S)cc1.

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

The InChIKey is VRIANEURHJCVGQ-LFIBNONCSA-N. The full InChI is InChI=1S/C18H14ClNO2S2/c1-2-22-15-8-6-14(7-9-15)20-17(21)16(24-18(20)23)11-12-4-3-5-13(19)10-12/h3-11H,2H2,1H3/b16-11+.

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

(5E)-5-[(3-chlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 375.90 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-chlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 96874665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).