(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfonylbenzoate

C15H12N2O5S2 — CID 2668941

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1
InChIInChI=1S/C15H12N2O5S2/c1-24(20,21)12-4-2-10(3-5-12)14(19)22-9-11-8-13(18)17-6-7-23-15(17)16-11/h2-8H,9H2,1H3
InChIKeyANLRKHSBYPAQGT-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.52
Rot. Bonds4

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfonylbenzoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfonylbenzoate (PubChem CID 2668941) has the molecular formula C15H12N2O5S2 and a molecular weight of 364.40 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfonylbenzoate
PubChem CID2668941
Molecular FormulaC15H12N2O5S2
Molecular Weight364.40 g/mol
Exact Mass364.02
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1
InChIInChI=1S/C15H12N2O5S2/c1-24(20,21)12-4-2-10(3-5-12)14(19)22-9-11-8-13(18)17-6-7-23-15(17)16-11/h2-8H,9H2,1H3
InChIKeyANLRKHSBYPAQGT-UHFFFAOYSA-N
XLogP1.52
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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 4-methylsulfonylbenzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfonylbenzoate (CID 2668941) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfonylbenzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfonylbenzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfonylbenzoate?
The InChIKey is ANLRKHSBYPAQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S2/c1-24(20,21)12-4-2-10(3-5-12)14(19)22-9-11-8-13(18)17-6-7-23-15(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 4-methylsulfonylbenzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfonylbenzoate has a molecular weight of 364.40 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfonylbenzoate is sourced from PubChem (CID 2668941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).