5-(3-azidoprop-1-enyl)-1,3-thiazole-4-carboxylic acid

C7H6N4O2S — CID 169461507

IUPAC5-(3-azidoprop-1-enyl)-1,3-thiazole-4-carboxylic acid
SMILES[N-]=[N+]=NCC=Cc1scnc1C(=O)O
InChIInChI=1S/C7H6N4O2S/c8-11-10-3-1-2-5-6(7(12)13)9-4-14-5/h1-2,4H,3H2,(H,12,13)
InChIKeyKSAKRAULDKGTEP-UHFFFAOYSA-N
MW210.22 g/mol
LogP2.16
Rot. Bonds4

About 5-(3-azidoprop-1-enyl)-1,3-thiazole-4-carboxylic acid

5-(3-azidoprop-1-enyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 169461507) has the molecular formula C7H6N4O2S and a molecular weight of 210.22 g/mol. Its IUPAC name is 5-(3-azidoprop-1-enyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-azidoprop-1-enyl)-1,3-thiazole-4-carboxylic acid
PubChem CID169461507
Molecular FormulaC7H6N4O2S
Molecular Weight210.22 g/mol
Exact Mass210.02
IUPAC Name5-(3-azidoprop-1-enyl)-1,3-thiazole-4-carboxylic acid
SMILES[N-]=[N+]=NCC=Cc1scnc1C(=O)O
InChIInChI=1S/C7H6N4O2S/c8-11-10-3-1-2-5-6(7(12)13)9-4-14-5/h1-2,4H,3H2,(H,12,13)
InChIKeyKSAKRAULDKGTEP-UHFFFAOYSA-N
XLogP2.16
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 52.16
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 5-(3-azidoprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(3-azidoprop-1-enyl)-1,3-thiazole-4-carboxylic acid (CID 169461507) is 5-(3-azidoprop-1-enyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-azidoprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(3-azidoprop-1-enyl)-1,3-thiazole-4-carboxylic acid is [N-]=[N+]=NCC=Cc1scnc1C(=O)O.
What is the InChIKey of 5-(3-azidoprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is KSAKRAULDKGTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2S/c8-11-10-3-1-2-5-6(7(12)13)9-4-14-5/h1-2,4H,3H2,(H,12,13).
What are the key properties of 5-(3-azidoprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
5-(3-azidoprop-1-enyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 210.22 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-azidoprop-1-enyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 169461507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).