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

C18H13ClF3NO3S — CID 46231780

IUPAC5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1CC1SC(=O)NC1=O
InChIInChI=1S/C18H13ClF3NO3S/c1-9-6-12(4-2-10(9)7-15-16(24)23-17(25)27-15)26-14-5-3-11(8-13(14)19)18(20,21)22/h2-6,8,15H,7H2,1H3,(H,23,24,25)
InChIKeyLZXANMVLXMKDKG-UHFFFAOYSA-N
MW415.82 g/mol
LogP5.35
Rot. Bonds4

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

5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 46231780) has the molecular formula C18H13ClF3NO3S and a molecular weight of 415.82 g/mol. Its IUPAC name is 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID46231780
Molecular FormulaC18H13ClF3NO3S
Molecular Weight415.82 g/mol
Exact Mass415.03
IUPAC Name5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1CC1SC(=O)NC1=O
InChIInChI=1S/C18H13ClF3NO3S/c1-9-6-12(4-2-10(9)7-15-16(24)23-17(25)27-15)26-14-5-3-11(8-13(14)19)18(20,21)22/h2-6,8,15H,7H2,1H3,(H,23,24,25)
InChIKeyLZXANMVLXMKDKG-UHFFFAOYSA-N
XLogP5.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.82
LogP ≤ 55.35
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]-2-methylphenyl]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]-2-methylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 46231780) is 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1CC1SC(=O)NC1=O.
What is the InChIKey of 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is LZXANMVLXMKDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO3S/c1-9-6-12(4-2-10(9)7-15-16(24)23-17(25)27-15)26-14-5-3-11(8-13(14)19)18(20,21)22/h2-6,8,15H,7H2,1H3,(H,23,24,25).
What are the key properties of 5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 415.82 g/mol, XLogP of 5.35, 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]-2-methylphenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46231780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).