2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid

C15H9NO4S — CID 142416097

IUPAC2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid
SMILESO=C(O)c1ccc(-c2nc3cc(C(=O)O)ccc3s2)cc1
InChIInChI=1S/C15H9NO4S/c17-14(18)9-3-1-8(2-4-9)13-16-11-7-10(15(19)20)5-6-12(11)21-13/h1-7H,(H,17,18)(H,19,20)
InChIKeyONNJRJFYPMFRJG-UHFFFAOYSA-N
MW299.31 g/mol
LogP3.36
Rot. Bonds3

About 2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid

2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid (PubChem CID 142416097) has the molecular formula C15H9NO4S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid
PubChem CID142416097
Molecular FormulaC15H9NO4S
Molecular Weight299.31 g/mol
Exact Mass299.03
IUPAC Name2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid
SMILESO=C(O)c1ccc(-c2nc3cc(C(=O)O)ccc3s2)cc1
InChIInChI=1S/C15H9NO4S/c17-14(18)9-3-1-8(2-4-9)13-16-11-7-10(15(19)20)5-6-12(11)21-13/h1-7H,(H,17,18)(H,19,20)
InChIKeyONNJRJFYPMFRJG-UHFFFAOYSA-N
XLogP3.36
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid
CID 59831052
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
4-(5-amino-6-sulfanyloxy-1,3-benzothiazol-2-yl)benzoic acid
CID 87766416
2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid
CID 12060395
2-(methylamino)-1,3-benzothiazole-5-carboxylic acid
CID 18377605
2-ethyl-1,3-benzothiazole-5-carboxylic acid
CID 59426527
2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470249
2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470320
4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid
CID 13351514
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 153310249
4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride
CID 20556656
2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid
CID 19772402

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of 2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid (CID 142416097) is 2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid is O=C(O)c1ccc(-c2nc3cc(C(=O)O)ccc3s2)cc1.
What is the InChIKey of 2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is ONNJRJFYPMFRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO4S/c17-14(18)9-3-1-8(2-4-9)13-16-11-7-10(15(19)20)5-6-12(11)21-13/h1-7H,(H,17,18)(H,19,20).
What are the key properties of 2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid?
2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 299.31 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 142416097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).