methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate

C6H9N3O2S — CID 54474128

IUPACmethyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate
SMILESCOC(=O)CCc1nnc(N)s1
InChIInChI=1S/C6H9N3O2S/c1-11-5(10)3-2-4-8-9-6(7)12-4/h2-3H2,1H3,(H2,7,9)
InChIKeyXKJBTZLTBJXIEN-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.23
Rot. Bonds3

About methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate

methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate (PubChem CID 54474128) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate
PubChem CID54474128
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Namemethyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate
SMILESCOC(=O)CCc1nnc(N)s1
InChIInChI=1S/C6H9N3O2S/c1-11-5(10)3-2-4-8-9-6(7)12-4/h2-3H2,1H3,(H2,7,9)
InChIKeyXKJBTZLTBJXIEN-UHFFFAOYSA-N
XLogP0.23
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate?
The IUPAC name of methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate (CID 54474128) is methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate?
The canonical SMILES for methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate is COC(=O)CCc1nnc(N)s1.
What is the InChIKey of methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate?
The InChIKey is XKJBTZLTBJXIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c1-11-5(10)3-2-4-8-9-6(7)12-4/h2-3H2,1H3,(H2,7,9).
What are the key properties of methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate?
methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate has a molecular weight of 187.22 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate is sourced from PubChem (CID 54474128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).