2-[(3S)-7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid

C9H10N2O3S — CID 30545047

IUPAC2-[(3S)-7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
SMILESCc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)O
InChIInChI=1S/C9H10N2O3S/c1-5-2-7(12)11-6(3-8(13)14)4-15-9(11)10-5/h2,6H,3-4H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyIWXQNYLILCZMAW-LURJTMIESA-N
MW226.26 g/mol
LogP0.67
Rot. Bonds2

About 2-[(3S)-7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid

2-[(3S)-7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid (PubChem CID 30545047) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 2-[(3S)-7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
PubChem CID30545047
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name2-[(3S)-7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
SMILESCc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)O
InChIInChI=1S/C9H10N2O3S/c1-5-2-7(12)11-6(3-8(13)14)4-15-9(11)10-5/h2,6H,3-4H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyIWXQNYLILCZMAW-LURJTMIESA-N
XLogP0.67
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid (CID 30545047) is 2-[(3S)-7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid is Cc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)O.
What is the InChIKey of 2-[(3S)-7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid?
The InChIKey is IWXQNYLILCZMAW-LURJTMIESA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-5-2-7(12)11-6(3-8(13)14)4-15-9(11)10-5/h2,6H,3-4H2,1H3,(H,13,14)/t6-/m0/s1.
What are the key properties of 2-[(3S)-7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid?
2-[(3S)-7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid has a molecular weight of 226.26 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 30545047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).