5-[(1R)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione

C19H13ClF3NO3S — CID 11697605

About 5-[(1R)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione

5-[(1R)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 11697605) has the molecular formula C19H13ClF3NO3S and a molecular weight of 427.83 g/mol. Its IUPAC name is 5-[(1R)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(1R)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 11697605
• Molecular Formula: C19H13ClF3NO3S
• Molecular Weight: 427.83 g/mol
• Exact Mass: 427.03
• IUPAC Name: 5-[(1R)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C([C@@H]2CCc3cc(Oc4ccc(C(F)(F)F)cc4Cl)ccc32)S1
• InChI: InChI=1S/C19H13ClF3NO3S/c20-14-8-10(19(21,22)23)2-6-15(14)27-11-3-5-12-9(7-11)1-4-13(12)16-17(25)24-18(26)28-16/h2-3,5-8,13,16H,1,4H2,(H,24,25,26)/t13-,16?/m1/s1
• InChIKey: FBNREVCHVSRQAR-JBZHPUCOSA-N
• XLogP: 5.53
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.83
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[(1R)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (CID 11697605) is 5-[(1R)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[(1R)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[(1R)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C([C@@H]2CCc3cc(Oc4ccc(C(F)(F)F)cc4Cl)ccc32)S1.

What is the InChIKey of 5-[(1R)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?

The InChIKey is FBNREVCHVSRQAR-JBZHPUCOSA-N. The full InChI is InChI=1S/C19H13ClF3NO3S/c20-14-8-10(19(21,22)23)2-6-15(14)27-11-3-5-12-9(7-11)1-4-13(12)16-17(25)24-18(26)28-16/h2-3,5-8,13,16H,1,4H2,(H,24,25,26)/t13-,16?/m1/s1.

What are the key properties of 5-[(1R)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?

5-[(1R)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 427.83 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11697605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).