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

C14H17N3O4S — CID 51641223

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-acetamido-3-methylbutanoate
SMILESCC(=O)N[C@@H](C(=O)OCc1cc(=O)n2ccsc2n1)C(C)C
InChIInChI=1S/C14H17N3O4S/c1-8(2)12(15-9(3)18)13(20)21-7-10-6-11(19)17-4-5-22-14(17)16-10/h4-6,8,12H,7H2,1-3H3,(H,15,18)/t12-/m1/s1
InChIKeyZXANDGFJSPVANX-GFCCVEGCSA-N
MW323.37 g/mol
LogP0.96
Rot. Bonds5

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-acetamido-3-methylbutanoate (PubChem CID 51641223) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-acetamido-3-methylbutanoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-acetamido-3-methylbutanoate
PubChem CID51641223
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-acetamido-3-methylbutanoate
SMILESCC(=O)N[C@@H](C(=O)OCc1cc(=O)n2ccsc2n1)C(C)C
InChIInChI=1S/C14H17N3O4S/c1-8(2)12(15-9(3)18)13(20)21-7-10-6-11(19)17-4-5-22-14(17)16-10/h4-6,8,12H,7H2,1-3H3,(H,15,18)/t12-/m1/s1
InChIKeyZXANDGFJSPVANX-GFCCVEGCSA-N
XLogP0.96
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.96
H-Bond Donors ≤ 51
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 (2R)-2-acetamido-3-methylbutanoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-acetamido-3-methylbutanoate (CID 51641223) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-acetamido-3-methylbutanoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-acetamido-3-methylbutanoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-acetamido-3-methylbutanoate is CC(=O)N[C@@H](C(=O)OCc1cc(=O)n2ccsc2n1)C(C)C.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-acetamido-3-methylbutanoate?
The InChIKey is ZXANDGFJSPVANX-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-8(2)12(15-9(3)18)13(20)21-7-10-6-11(19)17-4-5-22-14(17)16-10/h4-6,8,12H,7H2,1-3H3,(H,15,18)/t12-/m1/s1.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-acetamido-3-methylbutanoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-acetamido-3-methylbutanoate has a molecular weight of 323.37 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 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 (2R)-2-acetamido-3-methylbutanoate is sourced from PubChem (CID 51641223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).