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

C19H14F3NO4S — CID 11553291

IUPAC5-[5-[3-(trifluoromethoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(C2CCc3cc(Oc4cccc(OC(F)(F)F)c4)ccc32)S1
InChIInChI=1S/C19H14F3NO4S/c20-19(21,22)27-13-3-1-2-11(9-13)26-12-5-7-14-10(8-12)4-6-15(14)16-17(24)23-18(25)28-16/h1-3,5,7-9,15-16H,4,6H2,(H,23,24,25)
InChIKeyJZNPGPPPCIDPBA-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.76
Rot. Bonds4

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

5-[5-[3-(trifluoromethoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 11553291) has the molecular formula C19H14F3NO4S and a molecular weight of 409.39 g/mol. Its IUPAC name is 5-[5-[3-(trifluoromethoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[5-[3-(trifluoromethoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
PubChem CID11553291
Molecular FormulaC19H14F3NO4S
Molecular Weight409.39 g/mol
Exact Mass409.06
IUPAC Name5-[5-[3-(trifluoromethoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(C2CCc3cc(Oc4cccc(OC(F)(F)F)c4)ccc32)S1
InChIInChI=1S/C19H14F3NO4S/c20-19(21,22)27-13-3-1-2-11(9-13)26-12-5-7-14-10(8-12)4-6-15(14)16-17(24)23-18(25)28-16/h1-3,5,7-9,15-16H,4,6H2,(H,23,24,25)
InChIKeyJZNPGPPPCIDPBA-UHFFFAOYSA-N
XLogP4.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-[3-(trifluoromethoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[5-[3-(trifluoromethoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (CID 11553291) is 5-[5-[3-(trifluoromethoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[5-[3-(trifluoromethoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[5-[3-(trifluoromethoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(C2CCc3cc(Oc4cccc(OC(F)(F)F)c4)ccc32)S1.
What is the InChIKey of 5-[5-[3-(trifluoromethoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is JZNPGPPPCIDPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO4S/c20-19(21,22)27-13-3-1-2-11(9-13)26-12-5-7-14-10(8-12)4-6-15(14)16-17(24)23-18(25)28-16/h1-3,5,7-9,15-16H,4,6H2,(H,23,24,25).
What are the key properties of 5-[5-[3-(trifluoromethoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
5-[5-[3-(trifluoromethoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 409.39 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(trifluoromethoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11553291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).