2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C11H7N5O2S2 — CID 129166456

IUPAC2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILES[N-]=[N+]=Nc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1
InChIInChI=1S/C11H7N5O2S2/c12-16-15-5-1-2-6-8(3-5)20-10(13-6)9-14-7(4-19-9)11(17)18/h1-3,7H,4H2,(H,17,18)
InChIKeyNJYFFMILLBZNOZ-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.18
Rot. Bonds3

About 2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 129166456) has the molecular formula C11H7N5O2S2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID129166456
Molecular FormulaC11H7N5O2S2
Molecular Weight305.34 g/mol
Exact Mass305.00
IUPAC Name2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILES[N-]=[N+]=Nc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1
InChIInChI=1S/C11H7N5O2S2/c12-16-15-5-1-2-6-8(3-5)20-10(13-6)9-14-7(4-19-9)11(17)18/h1-3,7H,4H2,(H,17,18)
InChIKeyNJYFFMILLBZNOZ-UHFFFAOYSA-N
XLogP3.18
TPSA111.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 129166456) is 2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is [N-]=[N+]=Nc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1.
What is the InChIKey of 2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is NJYFFMILLBZNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O2S2/c12-16-15-5-1-2-6-8(3-5)20-10(13-6)9-14-7(4-19-9)11(17)18/h1-3,7H,4H2,(H,17,18).
What are the key properties of 2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 305.34 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 129166456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).