3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H17ClFNO3S2 — CID 3563176

About 3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3563176) has the molecular formula C21H17ClFNO3S2 and a molecular weight of 449.96 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3563176
• Molecular Formula: C21H17ClFNO3S2
• Molecular Weight: 449.96 g/mol
• Exact Mass: 449.03
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCc1cc(C=C2SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C21H17ClFNO3S2/c1-4-5-13-8-12(9-17(26-2)19(13)27-3)10-18-20(25)24(21(28)29-18)14-6-7-16(23)15(22)11-14/h4,6-11H,1,5H2,2-3H3
• InChIKey: ATVFAOIDIAAAQS-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.96
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3563176) is 3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCc1cc(C=C2SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc(OC)c1OC.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ATVFAOIDIAAAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFNO3S2/c1-4-5-13-8-12(9-17(26-2)19(13)27-3)10-18-20(25)24(21(28)29-18)14-6-7-16(23)15(22)11-14/h4,6-11H,1,5H2,2-3H3.

What are the key properties of 3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 449.96 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3563176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).