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

C20H13F6NO3S — CID 11698317

IUPAC5-[(1R)-5-[2,4-bis(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C([C@@H]2CCc3cc(Oc4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)S1
InChIInChI=1S/C20H13F6NO3S/c21-19(22,23)10-2-6-15(14(8-10)20(24,25)26)30-11-3-5-12-9(7-11)1-4-13(12)16-17(28)27-18(29)31-16/h2-3,5-8,13,16H,1,4H2,(H,27,28,29)/t13-,16?/m1/s1
InChIKeyNFEVJRAGLNUXAR-JBZHPUCOSA-N
MW461.38 g/mol
LogP5.90
Rot. Bonds3

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

5-[(1R)-5-[2,4-bis(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 11698317) has the molecular formula C20H13F6NO3S and a molecular weight of 461.38 g/mol. Its IUPAC name is 5-[(1R)-5-[2,4-bis(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1R)-5-[2,4-bis(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
PubChem CID11698317
Molecular FormulaC20H13F6NO3S
Molecular Weight461.38 g/mol
Exact Mass461.05
IUPAC Name5-[(1R)-5-[2,4-bis(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C([C@@H]2CCc3cc(Oc4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)S1
InChIInChI=1S/C20H13F6NO3S/c21-19(22,23)10-2-6-15(14(8-10)20(24,25)26)30-11-3-5-12-9(7-11)1-4-13(12)16-17(28)27-18(29)31-16/h2-3,5-8,13,16H,1,4H2,(H,27,28,29)/t13-,16?/m1/s1
InChIKeyNFEVJRAGLNUXAR-JBZHPUCOSA-N
XLogP5.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.38
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-5-[2,4-bis(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(1R)-5-[2,4-bis(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (CID 11698317) is 5-[(1R)-5-[2,4-bis(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(1R)-5-[2,4-bis(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(1R)-5-[2,4-bis(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)cc4C(F)(F)F)ccc32)S1.
What is the InChIKey of 5-[(1R)-5-[2,4-bis(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NFEVJRAGLNUXAR-JBZHPUCOSA-N. The full InChI is InChI=1S/C20H13F6NO3S/c21-19(22,23)10-2-6-15(14(8-10)20(24,25)26)30-11-3-5-12-9(7-11)1-4-13(12)16-17(28)27-18(29)31-16/h2-3,5-8,13,16H,1,4H2,(H,27,28,29)/t13-,16?/m1/s1.
What are the key properties of 5-[(1R)-5-[2,4-bis(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
5-[(1R)-5-[2,4-bis(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 461.38 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-5-[2,4-bis(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11698317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).