(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate

C16H14FN3O3S — CID 20946322

IUPAC(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate
SMILESCC(C)c1nn2c(=O)cc(COC(=O)c3ccc(F)cc3)nc2s1
InChIInChI=1S/C16H14FN3O3S/c1-9(2)14-19-20-13(21)7-12(18-16(20)24-14)8-23-15(22)10-3-5-11(17)6-4-10/h3-7,9H,8H2,1-2H3
InChIKeyTWUPOEQEVJTZNC-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.77
Rot. Bonds4

About (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate

(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate (PubChem CID 20946322) has the molecular formula C16H14FN3O3S and a molecular weight of 347.37 g/mol. Its IUPAC name is (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate.

Molecular Properties

Compound Name(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate
PubChem CID20946322
Molecular FormulaC16H14FN3O3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate
SMILESCC(C)c1nn2c(=O)cc(COC(=O)c3ccc(F)cc3)nc2s1
InChIInChI=1S/C16H14FN3O3S/c1-9(2)14-19-20-13(21)7-12(18-16(20)24-14)8-23-15(22)10-3-5-11(17)6-4-10/h3-7,9H,8H2,1-2H3
InChIKeyTWUPOEQEVJTZNC-UHFFFAOYSA-N
XLogP2.77
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2-methylpropanoylamino)benzoate
CID 20952965
(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-fluorobenzoyl)amino]benzoate
CID 46343271
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-propan-2-ylbenzoate
CID 7614754
(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate
CID 46343248
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate
CID 46343640
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate
CID 20946285
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-bromobenzoate
CID 20946318
(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-ethoxybenzoyl)amino]benzoate
CID 46343277
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate
CID 8005030
(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[(2R)-2-phenoxypropanoyl]amino]benzoate
CID 51436298
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-pyrrol-1-ylbenzoate
CID 7632649
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbenzoate
CID 20946297

Frequently Asked Questions

What is the IUPAC name of (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate?
The IUPAC name of (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate (CID 20946322) is (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate.
What is the SMILES notation for (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate?
The canonical SMILES for (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate is CC(C)c1nn2c(=O)cc(COC(=O)c3ccc(F)cc3)nc2s1.
What is the InChIKey of (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate?
The InChIKey is TWUPOEQEVJTZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3S/c1-9(2)14-19-20-13(21)7-12(18-16(20)24-14)8-23-15(22)10-3-5-11(17)6-4-10/h3-7,9H,8H2,1-2H3.
What are the key properties of (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate?
(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate has a molecular weight of 347.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate is sourced from PubChem (CID 20946322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).