2-(1,3-benzodioxol-4-yl)-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-4-one

C17H12F3NO3S — CID 3763893

IUPAC2-(1,3-benzodioxol-4-yl)-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cccc3c2OCO3)N1Cc1ccc(F)c(F)c1F
InChIInChI=1S/C17H12F3NO3S/c18-11-5-4-9(14(19)15(11)20)6-21-13(22)7-25-17(21)10-2-1-3-12-16(10)24-8-23-12/h1-5,17H,6-8H2
InChIKeyYQPVTWHTPWIANU-UHFFFAOYSA-N
MW367.35 g/mol
LogP3.61
Rot. Bonds3

About 2-(1,3-benzodioxol-4-yl)-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-4-one

2-(1,3-benzodioxol-4-yl)-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 3763893) has the molecular formula C17H12F3NO3S and a molecular weight of 367.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-yl)-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-yl)-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID3763893
Molecular FormulaC17H12F3NO3S
Molecular Weight367.35 g/mol
Exact Mass367.05
IUPAC Name2-(1,3-benzodioxol-4-yl)-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cccc3c2OCO3)N1Cc1ccc(F)c(F)c1F
InChIInChI=1S/C17H12F3NO3S/c18-11-5-4-9(14(19)15(11)20)6-21-13(22)7-25-17(21)10-2-1-3-12-16(10)24-8-23-12/h1-5,17H,6-8H2
InChIKeyYQPVTWHTPWIANU-UHFFFAOYSA-N
XLogP3.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-(1,3-benzodioxol-4-yl)-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-yl)-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-4-yl)-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-4-one (CID 3763893) is 2-(1,3-benzodioxol-4-yl)-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-4-yl)-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-4-yl)-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-4-one is O=C1CSC(c2cccc3c2OCO3)N1Cc1ccc(F)c(F)c1F.
What is the InChIKey of 2-(1,3-benzodioxol-4-yl)-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is YQPVTWHTPWIANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO3S/c18-11-5-4-9(14(19)15(11)20)6-21-13(22)7-25-17(21)10-2-1-3-12-16(10)24-8-23-12/h1-5,17H,6-8H2.
What are the key properties of 2-(1,3-benzodioxol-4-yl)-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-4-one?
2-(1,3-benzodioxol-4-yl)-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 367.35 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-yl)-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3763893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).