5-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]-1,3-thiazolidine-2,4-dione

C18H11ClF3NO3S2 — CID 11532399

IUPAC5-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(C2CSc3cc(Oc4ccc(C(F)(F)F)cc4Cl)ccc32)S1
InChIInChI=1S/C18H11ClF3NO3S2/c19-12-5-8(18(20,21)22)1-4-13(12)26-9-2-3-10-11(7-27-14(10)6-9)15-16(24)23-17(25)28-15/h1-6,11,15H,7H2,(H,23,24,25)
InChIKeyOWDTWKBLWMXWQM-UHFFFAOYSA-N
MW445.87 g/mol
LogP5.69
Rot. Bonds3

About 5-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]-1,3-thiazolidine-2,4-dione

5-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 11532399) has the molecular formula C18H11ClF3NO3S2 and a molecular weight of 445.87 g/mol. Its IUPAC name is 5-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]-1,3-thiazolidine-2,4-dione
PubChem CID11532399
Molecular FormulaC18H11ClF3NO3S2
Molecular Weight445.87 g/mol
Exact Mass444.98
IUPAC Name5-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(C2CSc3cc(Oc4ccc(C(F)(F)F)cc4Cl)ccc32)S1
InChIInChI=1S/C18H11ClF3NO3S2/c19-12-5-8(18(20,21)22)1-4-13(12)26-9-2-3-10-11(7-27-14(10)6-9)15-16(24)23-17(25)28-15/h1-6,11,15H,7H2,(H,23,24,25)
InChIKeyOWDTWKBLWMXWQM-UHFFFAOYSA-N
XLogP5.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.87
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]-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-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]-1,3-thiazolidine-2,4-dione (CID 11532399) is 5-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(C2CSc3cc(Oc4ccc(C(F)(F)F)cc4Cl)ccc32)S1.
What is the InChIKey of 5-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is OWDTWKBLWMXWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3NO3S2/c19-12-5-8(18(20,21)22)1-4-13(12)26-9-2-3-10-11(7-27-14(10)6-9)15-16(24)23-17(25)28-15/h1-6,11,15H,7H2,(H,23,24,25).
What are the key properties of 5-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]-1,3-thiazolidine-2,4-dione?
5-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 445.87 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzothiophen-3-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11532399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).