(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate

C16H11F3N2O3S — CID 7860118

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate
SMILESCc1csc2nc(COC(=O)c3cccc(C(F)(F)F)c3)cc(=O)n12
InChIInChI=1S/C16H11F3N2O3S/c1-9-8-25-15-20-12(6-13(22)21(9)15)7-24-14(23)10-3-2-4-11(5-10)16(17,18)19/h2-6,8H,7H2,1H3
InChIKeyAXFIAESUVHHYGB-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.44
Rot. Bonds3

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate (PubChem CID 7860118) has the molecular formula C16H11F3N2O3S and a molecular weight of 368.34 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate
PubChem CID7860118
Molecular FormulaC16H11F3N2O3S
Molecular Weight368.34 g/mol
Exact Mass368.04
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate
SMILESCc1csc2nc(COC(=O)c3cccc(C(F)(F)F)c3)cc(=O)n12
InChIInChI=1S/C16H11F3N2O3S/c1-9-8-25-15-20-12(6-13(22)21(9)15)7-24-14(23)10-3-2-4-11(5-10)16(17,18)19/h2-6,8H,7H2,1H3
InChIKeyAXFIAESUVHHYGB-UHFFFAOYSA-N
XLogP3.44
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4-dimethylbenzoate
CID 7382179
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 55373889
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 42986329
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-fluorobenzoyl)amino]benzoate
CID 46343476
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methyl-3-nitrobenzoate
CID 47004267
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-methoxybenzoyl)amino]benzoate
CID 46343496
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methoxybenzoyl)amino]benzoate
CID 46343471
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 46640461
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzothiophene-2-carboxylate
CID 7887441
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methoxy-3-nitrobenzoate
CID 7785892
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 42901298
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate
CID 55385559

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate (CID 7860118) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate is Cc1csc2nc(COC(=O)c3cccc(C(F)(F)F)c3)cc(=O)n12.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate?
The InChIKey is AXFIAESUVHHYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3S/c1-9-8-25-15-20-12(6-13(22)21(9)15)7-24-14(23)10-3-2-4-11(5-10)16(17,18)19/h2-6,8H,7H2,1H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate has a molecular weight of 368.34 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 7860118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).