(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

C17H16F3N3O3S — CID 46640461

IUPAC(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
SMILESCc1cc(C(=O)OCc2cc(=O)n3c(C)csc3n2)c(C)n1CC(F)(F)F
InChIInChI=1S/C17H16F3N3O3S/c1-9-4-13(11(3)22(9)8-17(18,19)20)15(25)26-6-12-5-14(24)23-10(2)7-27-16(23)21-12/h4-5,7H,6,8H2,1-3H3
InChIKeyCLKHUSKZHXGDOZ-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.40
Rot. Bonds4

About (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

(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 (PubChem CID 46640461) has the molecular formula C17H16F3N3O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46640461
Molecular FormulaC17H16F3N3O3S
Molecular Weight399.39 g/mol
Exact Mass399.09
IUPAC Name(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
SMILESCc1cc(C(=O)OCc2cc(=O)n3c(C)csc3n2)c(C)n1CC(F)(F)F
InChIInChI=1S/C17H16F3N3O3S/c1-9-4-13(11(3)22(9)8-17(18,19)20)15(25)26-6-12-5-14(24)23-10(2)7-27-16(23)21-12/h4-5,7H,6,8H2,1-3H3
InChIKeyCLKHUSKZHXGDOZ-UHFFFAOYSA-N
XLogP3.40
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860118
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate
CID 55385559
ethyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 156700542
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4-dimethylbenzoate
CID 7382179
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 33103251
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl pentanoate
CID 20946482
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7211376
(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 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 46676102
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645402
cis-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778035
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 42986285

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(=O)OCc2cc(=O)n3c(C)csc3n2)c(C)n1CC(F)(F)F.
What is the InChIKey of (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?
The InChIKey is CLKHUSKZHXGDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S/c1-9-4-13(11(3)22(9)8-17(18,19)20)15(25)26-6-12-5-14(24)23-10(2)7-27-16(23)21-12/h4-5,7H,6,8H2,1-3H3.
What are the key properties of (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?
(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 has a molecular weight of 399.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 46640461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).