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

C11H12N2O4S — CID 104876458

IUPAC(2S)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]propanoic acid
SMILESCc1csc2nc(CO[C@@H](C)C(=O)O)cc(=O)n12
InChIInChI=1S/C11H12N2O4S/c1-6-5-18-11-12-8(3-9(14)13(6)11)4-17-7(2)10(15)16/h3,5,7H,4H2,1-2H3,(H,15,16)/t7-/m0/s1
InChIKeyXWBSMLPIQNMTPN-ZETCQYMHSA-N
MW268.29 g/mol
LogP1.05
Rot. Bonds4

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

(2S)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]propanoic acid (PubChem CID 104876458) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is (2S)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]propanoic acid
PubChem CID104876458
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name(2S)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]propanoic acid
SMILESCc1csc2nc(CO[C@@H](C)C(=O)O)cc(=O)n12
InChIInChI=1S/C11H12N2O4S/c1-6-5-18-11-12-8(3-9(14)13(6)11)4-17-7(2)10(15)16/h3,5,7H,4H2,1-2H3,(H,15,16)/t7-/m0/s1
InChIKeyXWBSMLPIQNMTPN-ZETCQYMHSA-N
XLogP1.05
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-phenoxypropanoate
CID 20946495
(2S)-N-[3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-phenoxypropanamide
CID 51694699
2-methyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]propanamide
CID 53043741
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl pentanoate
CID 20946482
cis-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778035
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 7846826
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4-dimethylbenzoate
CID 7382179
1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 51074744
2-cyclopropyl-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid
CID 62696181
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926545
2-[ethyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid
CID 54900295
7-(1-aminopropan-2-ylsulfanylmethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66219107

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]propanoic acid?
The IUPAC name of (2S)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]propanoic acid (CID 104876458) is (2S)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]propanoic acid?
The canonical SMILES for (2S)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]propanoic acid is Cc1csc2nc(CO[C@@H](C)C(=O)O)cc(=O)n12.
What is the InChIKey of (2S)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]propanoic acid?
The InChIKey is XWBSMLPIQNMTPN-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-6-5-18-11-12-8(3-9(14)13(6)11)4-17-7(2)10(15)16/h3,5,7H,4H2,1-2H3,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]propanoic acid?
(2S)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]propanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]propanoic acid is sourced from PubChem (CID 104876458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).