2-pentyl-1,3-benzothiazole-7-carboxylic acid

C13H15NO2S — CID 138602299

IUPAC2-pentyl-1,3-benzothiazole-7-carboxylic acid
SMILESCCCCCc1nc2cccc(C(=O)O)c2s1
InChIInChI=1S/C13H15NO2S/c1-2-3-4-8-11-14-10-7-5-6-9(13(15)16)12(10)17-11/h5-7H,2-4,8H2,1H3,(H,15,16)
InChIKeyHIQFOHJGHCHXAP-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.73
Rot. Bonds5

About 2-pentyl-1,3-benzothiazole-7-carboxylic acid

2-pentyl-1,3-benzothiazole-7-carboxylic acid (PubChem CID 138602299) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-pentyl-1,3-benzothiazole-7-carboxylic acid.

Molecular Properties

Compound Name2-pentyl-1,3-benzothiazole-7-carboxylic acid
PubChem CID138602299
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name2-pentyl-1,3-benzothiazole-7-carboxylic acid
SMILESCCCCCc1nc2cccc(C(=O)O)c2s1
InChIInChI=1S/C13H15NO2S/c1-2-3-4-8-11-14-10-7-5-6-9(13(15)16)12(10)17-11/h5-7H,2-4,8H2,1H3,(H,15,16)
InChIKeyHIQFOHJGHCHXAP-UHFFFAOYSA-N
XLogP3.73
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-1,3-benzothiazole-7-carboxylic acid
CID 119086424
2-propan-2-yloxy-1,3-benzothiazole-7-carboxylic acid
CID 10681349
decane;phthalic acid
CID 158763790
sodium 3-carboxy-2-heptylphenolate
CID 101311071
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
3-tetradecylphthalic acid
CID 22912670
3-dodecylphthalic acid
CID 19855185
2,4-dihexyl-1,3-thiazole-5-carboxylic acid
CID 19885477
3-heptyl-2-hydroxybenzoic acid
CID 67845198
3-fluoro-2-pentylbenzoic acid
CID 173336327
2-amino-3-decylbenzoic acid
CID 118902812

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1,3-benzothiazole-7-carboxylic acid?
The IUPAC name of 2-pentyl-1,3-benzothiazole-7-carboxylic acid (CID 138602299) is 2-pentyl-1,3-benzothiazole-7-carboxylic acid.
What is the SMILES notation for 2-pentyl-1,3-benzothiazole-7-carboxylic acid?
The canonical SMILES for 2-pentyl-1,3-benzothiazole-7-carboxylic acid is CCCCCc1nc2cccc(C(=O)O)c2s1.
What is the InChIKey of 2-pentyl-1,3-benzothiazole-7-carboxylic acid?
The InChIKey is HIQFOHJGHCHXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-2-3-4-8-11-14-10-7-5-6-9(13(15)16)12(10)17-11/h5-7H,2-4,8H2,1H3,(H,15,16).
What are the key properties of 2-pentyl-1,3-benzothiazole-7-carboxylic acid?
2-pentyl-1,3-benzothiazole-7-carboxylic acid has a molecular weight of 249.34 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1,3-benzothiazole-7-carboxylic acid is sourced from PubChem (CID 138602299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).