5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H10FNO4S2 — CID 171132400

About 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 171132400) has the molecular formula C18H10FNO4S2 and a molecular weight of 387.41 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 171132400
• Molecular Formula: C18H10FNO4S2
• Molecular Weight: 387.41 g/mol
• Exact Mass: 387.00
• IUPAC Name: 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccc3c(c2)OCO3)SC(=S)N1C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C18H10FNO4S2/c19-12-4-2-11(3-5-12)16(21)20-17(22)15(26-18(20)25)8-10-1-6-13-14(7-10)24-9-23-13/h1-8H,9H2
• InChIKey: ZJOYEKLXKGGGPZ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.41
LogP ≤ 5	3.60
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 171132400) is 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc3c(c2)OCO3)SC(=S)N1C(=O)c1ccc(F)cc1.

What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZJOYEKLXKGGGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10FNO4S2/c19-12-4-2-11(3-5-12)16(21)20-17(22)15(26-18(20)25)8-10-1-6-13-14(7-10)24-9-23-13/h1-8H,9H2.

What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 387.41 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-fluorobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 171132400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).