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

C22H17N3O4S — CID 2684688

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCN(C(=O)c1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1)c1ccccc1
InChIInChI=1S/C22H17N3O4S/c1-24(16-7-3-2-4-8-16)20(27)17-9-5-6-10-18(17)21(28)29-14-15-13-19(26)25-11-12-30-22(25)23-15/h2-13H,14H2,1H3
InChIKeyDWJNGTFYQUAPJA-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.39
Rot. Bonds5

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[methyl(phenyl)carbamoyl]benzoate (PubChem CID 2684688) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[methyl(phenyl)carbamoyl]benzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[methyl(phenyl)carbamoyl]benzoate
PubChem CID2684688
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCN(C(=O)c1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1)c1ccccc1
InChIInChI=1S/C22H17N3O4S/c1-24(16-7-3-2-4-8-16)20(27)17-9-5-6-10-18(17)21(28)29-14-15-13-19(26)25-11-12-30-22(25)23-15/h2-13H,14H2,1H3
InChIKeyDWJNGTFYQUAPJA-UHFFFAOYSA-N
XLogP3.39
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylsulfanylbenzoate
CID 2641473
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfanylbenzoate
CID 8658536
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 46811947
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 5139327
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloropyridine-3-carboxylate
CID 2653786
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-cyanophenyl)benzoate
CID 7522558
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-oxochromene-3-carboxylate
CID 3878538
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 2659581
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,4-dimethylphenyl)quinoline-4-carboxylate
CID 16544047
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 4986960
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dimethoxybenzoate
CID 2659412
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-ethylbenzoate
CID 2659498

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[methyl(phenyl)carbamoyl]benzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[methyl(phenyl)carbamoyl]benzoate (CID 2684688) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[methyl(phenyl)carbamoyl]benzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[methyl(phenyl)carbamoyl]benzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[methyl(phenyl)carbamoyl]benzoate is CN(C(=O)c1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1)c1ccccc1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[methyl(phenyl)carbamoyl]benzoate?
The InChIKey is DWJNGTFYQUAPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-24(16-7-3-2-4-8-16)20(27)17-9-5-6-10-18(17)21(28)29-14-15-13-19(26)25-11-12-30-22(25)23-15/h2-13H,14H2,1H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[methyl(phenyl)carbamoyl]benzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[methyl(phenyl)carbamoyl]benzoate has a molecular weight of 419.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[methyl(phenyl)carbamoyl]benzoate is sourced from PubChem (CID 2684688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).