3-[(5-chlorothiadiazol-4-yl)methylamino]propanoic acid

C6H8ClN3O2S — CID 43466600

IUPAC3-[(5-chlorothiadiazol-4-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1nnsc1Cl
InChIInChI=1S/C6H8ClN3O2S/c7-6-4(9-10-13-6)3-8-2-1-5(11)12/h8H,1-3H2,(H,11,12)
InChIKeyYJXZOLKBCWUGPW-UHFFFAOYSA-N
MW221.67 g/mol
LogP0.76
Rot. Bonds5

About 3-[(5-chlorothiadiazol-4-yl)methylamino]propanoic acid

3-[(5-chlorothiadiazol-4-yl)methylamino]propanoic acid (PubChem CID 43466600) has the molecular formula C6H8ClN3O2S and a molecular weight of 221.67 g/mol. Its IUPAC name is 3-[(5-chlorothiadiazol-4-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-chlorothiadiazol-4-yl)methylamino]propanoic acid
PubChem CID43466600
Molecular FormulaC6H8ClN3O2S
Molecular Weight221.67 g/mol
Exact Mass221.00
IUPAC Name3-[(5-chlorothiadiazol-4-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1nnsc1Cl
InChIInChI=1S/C6H8ClN3O2S/c7-6-4(9-10-13-6)3-8-2-1-5(11)12/h8H,1-3H2,(H,11,12)
InChIKeyYJXZOLKBCWUGPW-UHFFFAOYSA-N
XLogP0.76
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.67
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methylamino]propanoic acid (CID 43466600) is 3-[(5-chlorothiadiazol-4-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-chlorothiadiazol-4-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(5-chlorothiadiazol-4-yl)methylamino]propanoic acid is O=C(O)CCNCc1nnsc1Cl.
What is the InChIKey of 3-[(5-chlorothiadiazol-4-yl)methylamino]propanoic acid?
The InChIKey is YJXZOLKBCWUGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3O2S/c7-6-4(9-10-13-6)3-8-2-1-5(11)12/h8H,1-3H2,(H,11,12).
What are the key properties of 3-[(5-chlorothiadiazol-4-yl)methylamino]propanoic acid?
3-[(5-chlorothiadiazol-4-yl)methylamino]propanoic acid has a molecular weight of 221.67 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiadiazol-4-yl)methylamino]propanoic acid is sourced from PubChem (CID 43466600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).