(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylimino]-1,3-thiazolidin-4-one

C25H18F2N2O3S — CID 130202567

About (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylimino]-1,3-thiazolidin-4-one

(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylimino]-1,3-thiazolidin-4-one (PubChem CID 130202567) has the molecular formula C25H18F2N2O3S and a molecular weight of 464.49 g/mol. Its IUPAC name is (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylimino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylimino]-1,3-thiazolidin-4-one
• PubChem CID: 130202567
• Molecular Formula: C25H18F2N2O3S
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.10
• IUPAC Name: (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylimino]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc3c(c2)OCCO3)S/C(=N\Cc2ccc(F)cc2)N1c1ccc(F)cc1
• InChI: InChI=1S/C25H18F2N2O3S/c26-18-4-1-16(2-5-18)15-28-25-29(20-8-6-19(27)7-9-20)24(30)23(33-25)14-17-3-10-21-22(13-17)32-12-11-31-21/h1-10,13-14H,11-12,15H2/b23-14-,28-25-
• InChIKey: LGNSPHIAWXEYQV-FONFATMFSA-N
• XLogP: 5.41
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylimino]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylimino]-1,3-thiazolidin-4-one (CID 130202567) is (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylimino]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylimino]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylimino]-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc3c(c2)OCCO3)S/C(=N\Cc2ccc(F)cc2)N1c1ccc(F)cc1.

What is the InChIKey of (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylimino]-1,3-thiazolidin-4-one?

The InChIKey is LGNSPHIAWXEYQV-FONFATMFSA-N. The full InChI is InChI=1S/C25H18F2N2O3S/c26-18-4-1-16(2-5-18)15-28-25-29(20-8-6-19(27)7-9-20)24(30)23(33-25)14-17-3-10-21-22(13-17)32-12-11-31-21/h1-10,13-14H,11-12,15H2/b23-14-,28-25-.

What are the key properties of (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylimino]-1,3-thiazolidin-4-one?

(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylimino]-1,3-thiazolidin-4-one has a molecular weight of 464.49 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylimino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 130202567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).