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

C16H14N2O3S — CID 7718007

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C16H14N2O3S/c1-10-5-3-4-6-13(10)15(20)21-8-12-7-14(19)18-11(2)9-22-16(18)17-12/h3-7,9H,8H2,1-2H3
InChIKeyTXZPAZPLJRBXCT-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.73
Rot. Bonds3

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

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate (PubChem CID 7718007) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate
PubChem CID7718007
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C16H14N2O3S/c1-10-5-3-4-6-13(10)15(20)21-8-12-7-14(19)18-11(2)9-22-16(18)17-12/h3-7,9H,8H2,1-2H3
InChIKeyTXZPAZPLJRBXCT-UHFFFAOYSA-N
XLogP2.73
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-oxo-2-(propan-2-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate
CID 16026870
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate
CID 135494071
{2-Cyclopropyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 2-methylbenzoate
CID 16026703
{2-Cyclohexyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 2-methylbenzoate
CID 16026850
{2-Butyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 2-methylbenzoate
CID 16026958
{5-Oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 3-methylbenzoate
CID 2659529
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-phenylcyclopropane-1-carboxylate
CID 4828948
{3-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 4-fluorobenzoate
CID 7478323
{2-Ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl benzoate
CID 7614245
{2-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 2-fluorobenzoate
CID 16026788
{2-Methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 4-fluorobenzoate
CID 16026828
[2-(2-methoxyethyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate
CID 16027008

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate (CID 7718007) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate is Cc1ccccc1C(=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-methylbenzoate?
The InChIKey is TXZPAZPLJRBXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-10-5-3-4-6-13(10)15(20)21-8-12-7-14(19)18-11(2)9-22-16(18)17-12/h3-7,9H,8H2,1-2H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate has a molecular weight of 314.37 g/mol, XLogP of 2.73, 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 2-methylbenzoate is sourced from PubChem (CID 7718007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).