2-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C14H8F6N4O2S — CID 133316471

IUPAC2-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(Nc3ccc(OCC(F)(F)F)c(C(F)(F)F)c3)nn12
InChIInChI=1S/C14H8F6N4O2S/c15-13(16,17)6-26-9-2-1-7(5-8(9)14(18,19)20)22-11-23-24-10(25)3-4-21-12(24)27-11/h1-5H,6H2,(H,22,23)
InChIKeySJEOEXHKIKZOBR-UHFFFAOYSA-N
MW410.30 g/mol
LogP3.85
Rot. Bonds4

About 2-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133316471) has the molecular formula C14H8F6N4O2S and a molecular weight of 410.30 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133316471
Molecular FormulaC14H8F6N4O2S
Molecular Weight410.30 g/mol
Exact Mass410.03
IUPAC Name2-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(Nc3ccc(OCC(F)(F)F)c(C(F)(F)F)c3)nn12
InChIInChI=1S/C14H8F6N4O2S/c15-13(16,17)6-26-9-2-1-7(5-8(9)14(18,19)20)22-11-23-24-10(25)3-4-21-12(24)27-11/h1-5H,6H2,(H,22,23)
InChIKeySJEOEXHKIKZOBR-UHFFFAOYSA-N
XLogP3.85
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133316471) is 2-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1ccnc2sc(Nc3ccc(OCC(F)(F)F)c(C(F)(F)F)c3)nn12.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SJEOEXHKIKZOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N4O2S/c15-13(16,17)6-26-9-2-1-7(5-8(9)14(18,19)20)22-11-23-24-10(25)3-4-21-12(24)27-11/h1-5H,6H2,(H,22,23).
What are the key properties of 2-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 410.30 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133316471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).