(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H12FNO4S2 — CID 126336027

About (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126336027) has the molecular formula C21H12FNO4S2 and a molecular weight of 425.46 g/mol. Its IUPAC name is (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126336027
• Molecular Formula: C21H12FNO4S2
• Molecular Weight: 425.46 g/mol
• Exact Mass: 425.02
• IUPAC Name: (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC(=S)N1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H12FNO4S2/c22-13-3-1-12(2-4-13)16-8-6-15(27-16)10-19-20(24)23(21(28)29-19)14-5-7-17-18(9-14)26-11-25-17/h1-10H,11H2/b19-10-
• InChIKey: IHKGKTZDPKGORP-GRSHGNNSSA-N
• XLogP: 5.22
• TPSA: 51.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.46
LogP ≤ 5	5.22
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 (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126336027) is (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC(=S)N1c1ccc2c(c1)OCO2.

What is the InChIKey of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is IHKGKTZDPKGORP-GRSHGNNSSA-N. The full InChI is InChI=1S/C21H12FNO4S2/c22-13-3-1-12(2-4-13)16-8-6-15(27-16)10-19-20(24)23(21(28)29-19)14-5-7-17-18(9-14)26-11-25-17/h1-10H,11H2/b19-10-.

What are the key properties of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 425.46 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126336027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).