1,3-benzothiazole-6-carboxylic acid

C8H5NO2S — CID 601670

IUPAC1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2ncsc2c1
InChIInChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11)
InChIKeyDMPZJACLHDWUFS-UHFFFAOYSA-N
MW179.20 g/mol
LogP1.99
Rot. Bonds1

About 1,3-benzothiazole-6-carboxylic acid

1,3-benzothiazole-6-carboxylic acid (PubChem CID 601670) has the molecular formula C8H5NO2S and a molecular weight of 179.20 g/mol. Its IUPAC name is 1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name1,3-benzothiazole-6-carboxylic acid
PubChem CID601670
Molecular FormulaC8H5NO2S
Molecular Weight179.20 g/mol
Exact Mass179.00
IUPAC Name1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2ncsc2c1
InChIInChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11)
InChIKeyDMPZJACLHDWUFS-UHFFFAOYSA-N
XLogP1.99
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 1,3-benzothiazole-6-carboxylic acid (CID 601670) is 1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2ncsc2c1.
What is the InChIKey of 1,3-benzothiazole-6-carboxylic acid?
The InChIKey is DMPZJACLHDWUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11).
What are the key properties of 1,3-benzothiazole-6-carboxylic acid?
1,3-benzothiazole-6-carboxylic acid has a molecular weight of 179.20 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 601670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).