4-benzyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione

C16H11F3N2O2S — CID 70681828

IUPAC4-benzyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione
SMILESO=c1sn(-c2cccc(C(F)(F)F)c2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C16H11F3N2O2S/c17-16(18,19)12-7-4-8-13(9-12)21-14(22)20(15(23)24-21)10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyCXGIIFFBMVURCH-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.13
Rot. Bonds3

About 4-benzyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione

4-benzyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione (PubChem CID 70681828) has the molecular formula C16H11F3N2O2S and a molecular weight of 352.34 g/mol. Its IUPAC name is 4-benzyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione.

Molecular Properties

Compound Name4-benzyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione
PubChem CID70681828
Molecular FormulaC16H11F3N2O2S
Molecular Weight352.34 g/mol
Exact Mass352.05
IUPAC Name4-benzyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione
SMILESO=c1sn(-c2cccc(C(F)(F)F)c2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C16H11F3N2O2S/c17-16(18,19)12-7-4-8-13(9-12)21-14(22)20(15(23)24-21)10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyCXGIIFFBMVURCH-UHFFFAOYSA-N
XLogP3.13
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione?
The IUPAC name of 4-benzyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione (CID 70681828) is 4-benzyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione.
What is the SMILES notation for 4-benzyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione?
The canonical SMILES for 4-benzyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione is O=c1sn(-c2cccc(C(F)(F)F)c2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione?
The InChIKey is CXGIIFFBMVURCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2S/c17-16(18,19)12-7-4-8-13(9-12)21-14(22)20(15(23)24-21)10-11-5-2-1-3-6-11/h1-9H,10H2.
What are the key properties of 4-benzyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione?
4-benzyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione has a molecular weight of 352.34 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione is sourced from PubChem (CID 70681828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).