7-amino-1,3-benzothiazole-5-carboxylic acid

C8H6N2O2S — CID 84665320

IUPAC7-amino-1,3-benzothiazole-5-carboxylic acid
SMILESNc1cc(C(=O)O)cc2ncsc12
InChIInChI=1S/C8H6N2O2S/c9-5-1-4(8(11)12)2-6-7(5)13-3-10-6/h1-3H,9H2,(H,11,12)
InChIKeyYCEKEOGFJLFTPW-UHFFFAOYSA-N
MW194.22 g/mol
LogP1.58
Rot. Bonds1

About 7-amino-1,3-benzothiazole-5-carboxylic acid

7-amino-1,3-benzothiazole-5-carboxylic acid (PubChem CID 84665320) has the molecular formula C8H6N2O2S and a molecular weight of 194.22 g/mol. Its IUPAC name is 7-amino-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name7-amino-1,3-benzothiazole-5-carboxylic acid
PubChem CID84665320
Molecular FormulaC8H6N2O2S
Molecular Weight194.22 g/mol
Exact Mass194.01
IUPAC Name7-amino-1,3-benzothiazole-5-carboxylic acid
SMILESNc1cc(C(=O)O)cc2ncsc12
InChIInChI=1S/C8H6N2O2S/c9-5-1-4(8(11)12)2-6-7(5)13-3-10-6/h1-3H,9H2,(H,11,12)
InChIKeyYCEKEOGFJLFTPW-UHFFFAOYSA-N
XLogP1.58
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of 7-amino-1,3-benzothiazole-5-carboxylic acid (CID 84665320) is 7-amino-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 7-amino-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for 7-amino-1,3-benzothiazole-5-carboxylic acid is Nc1cc(C(=O)O)cc2ncsc12.
What is the InChIKey of 7-amino-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is YCEKEOGFJLFTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S/c9-5-1-4(8(11)12)2-6-7(5)13-3-10-6/h1-3H,9H2,(H,11,12).
What are the key properties of 7-amino-1,3-benzothiazole-5-carboxylic acid?
7-amino-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 194.22 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 84665320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).