2-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid

C10H11N3O3S2 — CID 64915906

IUPAC2-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
SMILESCC(CSCc1cc(=O)n2ncsc2n1)C(=O)O
InChIInChI=1S/C10H11N3O3S2/c1-6(9(15)16)3-17-4-7-2-8(14)13-10(12-7)18-5-11-13/h2,5-6H,3-4H2,1H3,(H,15,16)
InChIKeyTYGPAKZZRHTKBO-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.10
Rot. Bonds5

About 2-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid

2-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid (PubChem CID 64915906) has the molecular formula C10H11N3O3S2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
PubChem CID64915906
Molecular FormulaC10H11N3O3S2
Molecular Weight285.35 g/mol
Exact Mass285.02
IUPAC Name2-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
SMILESCC(CSCc1cc(=O)n2ncsc2n1)C(=O)O
InChIInChI=1S/C10H11N3O3S2/c1-6(9(15)16)3-17-4-7-2-8(14)13-10(12-7)18-5-11-13/h2,5-6H,3-4H2,1H3,(H,15,16)
InChIKeyTYGPAKZZRHTKBO-UHFFFAOYSA-N
XLogP1.10
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid (CID 64915906) is 2-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid is CC(CSCc1cc(=O)n2ncsc2n1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The InChIKey is TYGPAKZZRHTKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S2/c1-6(9(15)16)3-17-4-7-2-8(14)13-10(12-7)18-5-11-13/h2,5-6H,3-4H2,1H3,(H,15,16).
What are the key properties of 2-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
2-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid has a molecular weight of 285.35 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 64915906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).