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

C12H15N3O3S2 — CID 81230773

IUPAC2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCCc1nn2c(=O)cc(CSC(C)(C)C(=O)O)nc2s1
InChIInChI=1S/C12H15N3O3S2/c1-4-8-14-15-9(16)5-7(13-11(15)20-8)6-19-12(2,3)10(17)18/h5H,4,6H2,1-3H3,(H,17,18)
InChIKeyIPRHCJGSDSDBDG-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.81
Rot. Bonds5

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

2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 81230773) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID81230773
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCCc1nn2c(=O)cc(CSC(C)(C)C(=O)O)nc2s1
InChIInChI=1S/C12H15N3O3S2/c1-4-8-14-15-9(16)5-7(13-11(15)20-8)6-19-12(2,3)10(17)18/h5H,4,6H2,1-3H3,(H,17,18)
InChIKeyIPRHCJGSDSDBDG-UHFFFAOYSA-N
XLogP1.81
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-2-methylpropanoic acid (CID 81230773) is 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-2-methylpropanoic acid is CCc1nn2c(=O)cc(CSC(C)(C)C(=O)O)nc2s1.
What is the InChIKey of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is IPRHCJGSDSDBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-4-8-14-15-9(16)5-7(13-11(15)20-8)6-19-12(2,3)10(17)18/h5H,4,6H2,1-3H3,(H,17,18).
What are the key properties of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-2-methylpropanoic acid?
2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 313.40 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 81230773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).