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

C19H16ClNO2S2 — CID 2287503

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

(5E)-3-(4-chlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2287503) has the molecular formula C19H16ClNO2S2 and a molecular weight of 389.93 g/mol. Its IUPAC name is (5E)-3-(4-chlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-chlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2287503
• Molecular Formula: C19H16ClNO2S2
• Molecular Weight: 389.93 g/mol
• Exact Mass: 389.03
• IUPAC Name: (5E)-3-(4-chlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCOc1ccc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1
• InChI: InChI=1S/C19H16ClNO2S2/c1-2-11-23-16-9-3-13(4-10-16)12-17-18(22)21(19(24)25-17)15-7-5-14(20)6-8-15/h3-10,12H,2,11H2,1H3/b17-12+
• InChIKey: RHLKCMHFTIBTBW-SFQUDFHCSA-N
• XLogP: 5.53
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.93
LogP ≤ 5	5.53
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)-3-(4-chlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(4-chlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2287503) is (5E)-3-(4-chlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(4-chlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCOc1ccc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1.

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

The InChIKey is RHLKCMHFTIBTBW-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H16ClNO2S2/c1-2-11-23-16-9-3-13(4-10-16)12-17-18(22)21(19(24)25-17)15-7-5-14(20)6-8-15/h3-10,12H,2,11H2,1H3/b17-12+.

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

(5E)-3-(4-chlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 389.93 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-chlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2287503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).