2-phenyl-1,3-benzothiazole-6-carboxylic acid

C14H9NO2S — CID 620459

IUPAC2-phenyl-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)sc2c1
InChIInChI=1S/C14H9NO2S/c16-14(17)10-6-7-11-12(8-10)18-13(15-11)9-4-2-1-3-5-9/h1-8H,(H,16,17)
InChIKeySUBZYLZMYNBQLW-UHFFFAOYSA-N
MW255.30 g/mol
LogP3.66
Rot. Bonds2

About 2-phenyl-1,3-benzothiazole-6-carboxylic acid

2-phenyl-1,3-benzothiazole-6-carboxylic acid (PubChem CID 620459) has the molecular formula C14H9NO2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-phenyl-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-1,3-benzothiazole-6-carboxylic acid
PubChem CID620459
Molecular FormulaC14H9NO2S
Molecular Weight255.30 g/mol
Exact Mass255.04
IUPAC Name2-phenyl-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)sc2c1
InChIInChI=1S/C14H9NO2S/c16-14(17)10-6-7-11-12(8-10)18-13(15-11)9-4-2-1-3-5-9/h1-8H,(H,16,17)
InChIKeySUBZYLZMYNBQLW-UHFFFAOYSA-N
XLogP3.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-phenyl-1,3-benzothiazole-6-carboxylic acid (CID 620459) is 2-phenyl-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-phenyl-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-phenyl-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccccc3)sc2c1.
What is the InChIKey of 2-phenyl-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is SUBZYLZMYNBQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2S/c16-14(17)10-6-7-11-12(8-10)18-13(15-11)9-4-2-1-3-5-9/h1-8H,(H,16,17).
What are the key properties of 2-phenyl-1,3-benzothiazole-6-carboxylic acid?
2-phenyl-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 255.30 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 620459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).