3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid

C7H8N4O2S — CID 118017172

IUPAC3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid
SMILES[N-]=[N+]=NCc1cnc(CCC(=O)O)s1
InChIInChI=1S/C7H8N4O2S/c8-11-10-4-5-3-9-6(14-5)1-2-7(12)13/h3H,1-2,4H2,(H,12,13)
InChIKeyYRQVGDMWDFQMGB-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.97
Rot. Bonds5

About 3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid

3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid (PubChem CID 118017172) has the molecular formula C7H8N4O2S and a molecular weight of 212.23 g/mol. Its IUPAC name is 3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid
PubChem CID118017172
Molecular FormulaC7H8N4O2S
Molecular Weight212.23 g/mol
Exact Mass212.04
IUPAC Name3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid
SMILES[N-]=[N+]=NCc1cnc(CCC(=O)O)s1
InChIInChI=1S/C7H8N4O2S/c8-11-10-4-5-3-9-6(14-5)1-2-7(12)13/h3H,1-2,4H2,(H,12,13)
InChIKeyYRQVGDMWDFQMGB-UHFFFAOYSA-N
XLogP1.97
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid (CID 118017172) is 3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid is [N-]=[N+]=NCc1cnc(CCC(=O)O)s1.
What is the InChIKey of 3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid?
The InChIKey is YRQVGDMWDFQMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2S/c8-11-10-4-5-3-9-6(14-5)1-2-7(12)13/h3H,1-2,4H2,(H,12,13).
What are the key properties of 3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid?
3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid has a molecular weight of 212.23 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid is sourced from PubChem (CID 118017172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).