2-propan-2-ylsulfanyl-7-[[3-(trifluoromethyl)phenoxy]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H14F3N3O2S2 — CID 20874149

IUPAC2-propan-2-ylsulfanyl-7-[[3-(trifluoromethyl)phenoxy]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)Sc1nn2c(=O)cc(COc3cccc(C(F)(F)F)c3)nc2s1
InChIInChI=1S/C16H14F3N3O2S2/c1-9(2)25-15-21-22-13(23)7-11(20-14(22)26-15)8-24-12-5-3-4-10(6-12)16(17,18)19/h3-7,9H,8H2,1-2H3
InChIKeyQJIKKZHFAADHNW-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.25
Rot. Bonds5

About 2-propan-2-ylsulfanyl-7-[[3-(trifluoromethyl)phenoxy]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-propan-2-ylsulfanyl-7-[[3-(trifluoromethyl)phenoxy]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20874149) has the molecular formula C16H14F3N3O2S2 and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-propan-2-ylsulfanyl-7-[[3-(trifluoromethyl)phenoxy]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-propan-2-ylsulfanyl-7-[[3-(trifluoromethyl)phenoxy]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20874149
Molecular FormulaC16H14F3N3O2S2
Molecular Weight401.44 g/mol
Exact Mass401.05
IUPAC Name2-propan-2-ylsulfanyl-7-[[3-(trifluoromethyl)phenoxy]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)Sc1nn2c(=O)cc(COc3cccc(C(F)(F)F)c3)nc2s1
InChIInChI=1S/C16H14F3N3O2S2/c1-9(2)25-15-21-22-13(23)7-11(20-14(22)26-15)8-24-12-5-3-4-10(6-12)16(17,18)19/h3-7,9H,8H2,1-2H3
InChIKeyQJIKKZHFAADHNW-UHFFFAOYSA-N
XLogP4.25
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanyl-7-[[3-(trifluoromethyl)phenoxy]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-propan-2-ylsulfanyl-7-[[3-(trifluoromethyl)phenoxy]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20874149) is 2-propan-2-ylsulfanyl-7-[[3-(trifluoromethyl)phenoxy]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-propan-2-ylsulfanyl-7-[[3-(trifluoromethyl)phenoxy]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-propan-2-ylsulfanyl-7-[[3-(trifluoromethyl)phenoxy]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(C)Sc1nn2c(=O)cc(COc3cccc(C(F)(F)F)c3)nc2s1.
What is the InChIKey of 2-propan-2-ylsulfanyl-7-[[3-(trifluoromethyl)phenoxy]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QJIKKZHFAADHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S2/c1-9(2)25-15-21-22-13(23)7-11(20-14(22)26-15)8-24-12-5-3-4-10(6-12)16(17,18)19/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-propan-2-ylsulfanyl-7-[[3-(trifluoromethyl)phenoxy]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-propan-2-ylsulfanyl-7-[[3-(trifluoromethyl)phenoxy]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 401.44 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanyl-7-[[3-(trifluoromethyl)phenoxy]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20874149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).