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

C21H16N2O3S — CID 20946601

IUPAC(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCc1cc(=O)n2c(-c3ccccc3)csc2n1
InChIInChI=1S/C21H16N2O3S/c1-14-7-5-6-10-17(14)20(25)26-12-16-11-19(24)23-18(13-27-21(23)22-16)15-8-3-2-4-9-15/h2-11,13H,12H2,1H3
InChIKeyGRUORZDHZGAOQX-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.09
Rot. Bonds4

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

(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate (PubChem CID 20946601) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is (5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate.

Molecular Properties

Compound Name(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate
PubChem CID20946601
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCc1cc(=O)n2c(-c3ccccc3)csc2n1
InChIInChI=1S/C21H16N2O3S/c1-14-7-5-6-10-17(14)20(25)26-12-16-11-19(24)23-18(13-27-21(23)22-16)15-8-3-2-4-9-15/h2-11,13H,12H2,1H3
InChIKeyGRUORZDHZGAOQX-UHFFFAOYSA-N
XLogP4.09
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate?
The IUPAC name of (5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate (CID 20946601) is (5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate.
What is the SMILES notation for (5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate?
The canonical SMILES for (5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate is Cc1ccccc1C(=O)OCc1cc(=O)n2c(-c3ccccc3)csc2n1.
What is the InChIKey of (5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate?
The InChIKey is GRUORZDHZGAOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-14-7-5-6-10-17(14)20(25)26-12-16-11-19(24)23-18(13-27-21(23)22-16)15-8-3-2-4-9-15/h2-11,13H,12H2,1H3.
What are the key properties of (5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate?
(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate has a molecular weight of 376.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylbenzoate is sourced from PubChem (CID 20946601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).