3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid

C10H15N3O2S — CID 82309807

IUPAC3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)c1nnc(CC)s1
InChIInChI=1S/C10H15N3O2S/c1-3-6-13(7-5-9(14)15)10-12-11-8(4-2)16-10/h3H,1,4-7H2,2H3,(H,14,15)
InChIKeyKGBOHXRPJOBHHA-UHFFFAOYSA-N
MW241.32 g/mol
LogP1.57
Rot. Bonds7

About 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid

3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid (PubChem CID 82309807) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid
PubChem CID82309807
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)c1nnc(CC)s1
InChIInChI=1S/C10H15N3O2S/c1-3-6-13(7-5-9(14)15)10-12-11-8(4-2)16-10/h3H,1,4-7H2,2H3,(H,14,15)
InChIKeyKGBOHXRPJOBHHA-UHFFFAOYSA-N
XLogP1.57
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid?
The IUPAC name of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid (CID 82309807) is 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid?
The canonical SMILES for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid is C=CCN(CCC(=O)O)c1nnc(CC)s1.
What is the InChIKey of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid?
The InChIKey is KGBOHXRPJOBHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-3-6-13(7-5-9(14)15)10-12-11-8(4-2)16-10/h3H,1,4-7H2,2H3,(H,14,15).
What are the key properties of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid?
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid has a molecular weight of 241.32 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 82309807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).