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

C17H11ClF3NO3S — CID 46231596

IUPAC5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2)S1
InChIInChI=1S/C17H11ClF3NO3S/c18-12-8-10(17(19,20)21)3-6-13(12)25-11-4-1-9(2-5-11)7-14-15(23)22-16(24)26-14/h1-6,8,14H,7H2,(H,22,23,24)
InChIKeyQPLQQIMYMYLKDV-UHFFFAOYSA-N
MW401.79 g/mol
LogP5.05
Rot. Bonds4

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

5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 46231596) has the molecular formula C17H11ClF3NO3S and a molecular weight of 401.79 g/mol. Its IUPAC name is 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID46231596
Molecular FormulaC17H11ClF3NO3S
Molecular Weight401.79 g/mol
Exact Mass401.01
IUPAC Name5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2)S1
InChIInChI=1S/C17H11ClF3NO3S/c18-12-8-10(17(19,20)21)3-6-13(12)25-11-4-1-9(2-5-11)7-14-15(23)22-16(24)26-14/h1-6,8,14H,7H2,(H,22,23,24)
InChIKeyQPLQQIMYMYLKDV-UHFFFAOYSA-N
XLogP5.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.79
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]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-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 46231596) is 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2)S1.
What is the InChIKey of 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QPLQQIMYMYLKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO3S/c18-12-8-10(17(19,20)21)3-6-13(12)25-11-4-1-9(2-5-11)7-14-15(23)22-16(24)26-14/h1-6,8,14H,7H2,(H,22,23,24).
What are the key properties of 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 401.79 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46231596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).