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

C17H16N2O5S2 — CID 55385559

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C17H16N2O5S2/c1-3-26(22,23)14-7-5-4-6-13(14)16(21)24-9-12-8-15(20)19-11(2)10-25-17(19)18-12/h4-8,10H,3,9H2,1-2H3
InChIKeyHWTOPUZERBXQCS-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.22
Rot. Bonds5

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

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate (PubChem CID 55385559) has the molecular formula C17H16N2O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate
PubChem CID55385559
Molecular FormulaC17H16N2O5S2
Molecular Weight392.46 g/mol
Exact Mass392.05
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C17H16N2O5S2/c1-3-26(22,23)14-7-5-4-6-13(14)16(21)24-9-12-8-15(20)19-11(2)10-25-17(19)18-12/h4-8,10H,3,9H2,1-2H3
InChIKeyHWTOPUZERBXQCS-UHFFFAOYSA-N
XLogP2.22
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(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 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645402
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 42986285
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55313384
(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 (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926545
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466832
(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 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 42901298
(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-phenoxypropanoate
CID 20946495
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl pentanoate
CID 20946482

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate (CID 55385559) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)OCc1cc(=O)n2c(C)csc2n1.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate?
The InChIKey is HWTOPUZERBXQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S2/c1-3-26(22,23)14-7-5-4-6-13(14)16(21)24-9-12-8-15(20)19-11(2)10-25-17(19)18-12/h4-8,10H,3,9H2,1-2H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate has a molecular weight of 392.46 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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-ethylsulfonylbenzoate is sourced from PubChem (CID 55385559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).