2-(1-phenylpropyl)-1,3-benzothiazole-6-carboxylic acid

C17H15NO2S — CID 107470279

IUPAC2-(1-phenylpropyl)-1,3-benzothiazole-6-carboxylic acid
SMILESCCC(c1ccccc1)c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C17H15NO2S/c1-2-13(11-6-4-3-5-7-11)16-18-14-9-8-12(17(19)20)10-15(14)21-16/h3-10,13H,2H2,1H3,(H,19,20)
InChIKeyDAONCYSFEJPYIN-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.54
Rot. Bonds4

About 2-(1-phenylpropyl)-1,3-benzothiazole-6-carboxylic acid

2-(1-phenylpropyl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 107470279) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(1-phenylpropyl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(1-phenylpropyl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID107470279
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name2-(1-phenylpropyl)-1,3-benzothiazole-6-carboxylic acid
SMILESCCC(c1ccccc1)c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C17H15NO2S/c1-2-13(11-6-4-3-5-7-11)16-18-14-9-8-12(17(19)20)10-15(14)21-16/h3-10,13H,2H2,1H3,(H,19,20)
InChIKeyDAONCYSFEJPYIN-UHFFFAOYSA-N
XLogP4.54
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid
CID 82389190
2-acetyl-1,3-benzothiazole-6-carboxylic acid
CID 83383444
2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107470356
2-(2,6-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470349
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid
CID 82549782
2-(ethylsulfamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 114806422
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid
CID 134584568
2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 2728386
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid
CID 145348385

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylpropyl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(1-phenylpropyl)-1,3-benzothiazole-6-carboxylic acid (CID 107470279) is 2-(1-phenylpropyl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(1-phenylpropyl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(1-phenylpropyl)-1,3-benzothiazole-6-carboxylic acid is CCC(c1ccccc1)c1nc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-(1-phenylpropyl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is DAONCYSFEJPYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-2-13(11-6-4-3-5-7-11)16-18-14-9-8-12(17(19)20)10-15(14)21-16/h3-10,13H,2H2,1H3,(H,19,20).
What are the key properties of 2-(1-phenylpropyl)-1,3-benzothiazole-6-carboxylic acid?
2-(1-phenylpropyl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpropyl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 107470279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).