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

C15H12N2O4S — CID 2653817

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCc2cc(=O)n3ccsc3n2)c1
InChIInChI=1S/C15H12N2O4S/c1-20-12-4-2-3-10(7-12)14(19)21-9-11-8-13(18)17-5-6-22-15(17)16-11/h2-8H,9H2,1H3
InChIKeyHTKCGAKOIFOLSM-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.12
Rot. Bonds4

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methoxybenzoate (PubChem CID 2653817) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methoxybenzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methoxybenzoate
PubChem CID2653817
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCc2cc(=O)n3ccsc3n2)c1
InChIInChI=1S/C15H12N2O4S/c1-20-12-4-2-3-10(7-12)14(19)21-9-11-8-13(18)17-5-6-22-15(17)16-11/h2-8H,9H2,1H3
InChIKeyHTKCGAKOIFOLSM-UHFFFAOYSA-N
XLogP2.12
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methoxybenzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methoxybenzoate (CID 2653817) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methoxybenzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methoxybenzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methoxybenzoate is COc1cccc(C(=O)OCc2cc(=O)n3ccsc3n2)c1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methoxybenzoate?
The InChIKey is HTKCGAKOIFOLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-20-12-4-2-3-10(7-12)14(19)21-9-11-8-13(18)17-5-6-22-15(17)16-11/h2-8H,9H2,1H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methoxybenzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methoxybenzoate has a molecular weight of 316.34 g/mol, XLogP of 2.12, 4 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 3-methoxybenzoate is sourced from PubChem (CID 2653817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).