2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid

C11H12N2O2S — CID 82389190

IUPAC2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid
SMILESCCC(N)c1nc2cc(C(=O)O)ccc2s1
InChIInChI=1S/C11H12N2O2S/c1-2-7(12)10-13-8-5-6(11(14)15)3-4-9(8)16-10/h3-5,7H,2,12H2,1H3,(H,14,15)
InChIKeyOCZFRMLJEARHQD-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.40
Rot. Bonds3

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

2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid (PubChem CID 82389190) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid
PubChem CID82389190
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid
SMILESCCC(N)c1nc2cc(C(=O)O)ccc2s1
InChIInChI=1S/C11H12N2O2S/c1-2-7(12)10-13-8-5-6(11(14)15)3-4-9(8)16-10/h3-5,7H,2,12H2,1H3,(H,14,15)
InChIKeyOCZFRMLJEARHQD-UHFFFAOYSA-N
XLogP2.40
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-1,3-benzothiazole-5-carboxylic acid
CID 59426527
2-(1-phenylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470279
3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid
CID 18427339
2-(methylamino)-1,3-benzothiazole-5-carboxylic acid
CID 18377605
2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid
CID 142416097
2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid
CID 19772402
3-[(1S)-1-aminopropyl]-4-bromobenzoic acid
CID 130730196
2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid
CID 12060395
3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid
CID 117415560
1-(2-ethyl-1,3-benzothiazol-5-yl)ethanone
CID 84673454
2-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)ethanol
CID 84699598
2-methyl-3-(1-thiophen-2-ylpropyl)benzimidazole-5-carboxylic acid
CID 82773786

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of 2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid (CID 82389190) is 2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for 2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid is CCC(N)c1nc2cc(C(=O)O)ccc2s1.
What is the InChIKey of 2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is OCZFRMLJEARHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-2-7(12)10-13-8-5-6(11(14)15)3-4-9(8)16-10/h3-5,7H,2,12H2,1H3,(H,14,15).
What are the key properties of 2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid?
2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 236.30 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 82389190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).