5-[[4-(2,4-dichlorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione

C17H10Cl2F3NO3S — CID 46231841

IUPAC5-[[4-(2,4-dichlorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(Oc3ccc(Cl)cc3Cl)cc2C(F)(F)F)S1
InChIInChI=1S/C17H10Cl2F3NO3S/c18-9-2-4-13(12(19)6-9)26-10-3-1-8(11(7-10)17(20,21)22)5-14-15(24)23-16(25)27-14/h1-4,6-7,14H,5H2,(H,23,24,25)
InChIKeyIUVMNJUDNXSYHO-UHFFFAOYSA-N
MW436.24 g/mol
LogP5.70
Rot. Bonds4

About 5-[[4-(2,4-dichlorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-(2,4-dichlorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 46231841) has the molecular formula C17H10Cl2F3NO3S and a molecular weight of 436.24 g/mol. Its IUPAC name is 5-[[4-(2,4-dichlorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(2,4-dichlorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID46231841
Molecular FormulaC17H10Cl2F3NO3S
Molecular Weight436.24 g/mol
Exact Mass434.97
IUPAC Name5-[[4-(2,4-dichlorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(Oc3ccc(Cl)cc3Cl)cc2C(F)(F)F)S1
InChIInChI=1S/C17H10Cl2F3NO3S/c18-9-2-4-13(12(19)6-9)26-10-3-1-8(11(7-10)17(20,21)22)5-14-15(24)23-16(25)27-14/h1-4,6-7,14H,5H2,(H,23,24,25)
InChIKeyIUVMNJUDNXSYHO-UHFFFAOYSA-N
XLogP5.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.24
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[4-(2,4-dichlorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione 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 5-[[4-(2,4-dichlorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(2,4-dichlorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 46231841) is 5-[[4-(2,4-dichlorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(2,4-dichlorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(2,4-dichlorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(Oc3ccc(Cl)cc3Cl)cc2C(F)(F)F)S1.
What is the InChIKey of 5-[[4-(2,4-dichlorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is IUVMNJUDNXSYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3NO3S/c18-9-2-4-13(12(19)6-9)26-10-3-1-8(11(7-10)17(20,21)22)5-14-15(24)23-16(25)27-14/h1-4,6-7,14H,5H2,(H,23,24,25).
What are the key properties of 5-[[4-(2,4-dichlorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-(2,4-dichlorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 436.24 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,4-dichlorophenoxy)-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46231841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).