3-(1,2-benzothiazol-6-yl)-3-cyclopropylpropanoic acid

C13H13NO2S — CID 117370834

IUPAC3-(1,2-benzothiazol-6-yl)-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1ccc2cnsc2c1)C1CC1
InChIInChI=1S/C13H13NO2S/c15-13(16)6-11(8-1-2-8)9-3-4-10-7-14-17-12(10)5-9/h3-5,7-8,11H,1-2,6H2,(H,15,16)
InChIKeyDJTKHEMVOPGPJW-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.26
Rot. Bonds4

About 3-(1,2-benzothiazol-6-yl)-3-cyclopropylpropanoic acid

3-(1,2-benzothiazol-6-yl)-3-cyclopropylpropanoic acid (PubChem CID 117370834) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-(1,2-benzothiazol-6-yl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(1,2-benzothiazol-6-yl)-3-cyclopropylpropanoic acid
PubChem CID117370834
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name3-(1,2-benzothiazol-6-yl)-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1ccc2cnsc2c1)C1CC1
InChIInChI=1S/C13H13NO2S/c15-13(16)6-11(8-1-2-8)9-3-4-10-7-14-17-12(10)5-9/h3-5,7-8,11H,1-2,6H2,(H,15,16)
InChIKeyDJTKHEMVOPGPJW-UHFFFAOYSA-N
XLogP3.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-3-(3-methylisoquinolin-7-yl)propanoic acid
CID 117391433
(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride
CID 142599841
3-cyclopropyl-3-(6-methyl-3-pyridinyl)propanoic acid
CID 83819863
3-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
CID 117373279
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
3-cyclopropyl-3-[4-(4,4-dimethylcyclohexyl)phenyl]propanoic acid
CID 117484279
3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid
CID 117389246
3-cyclopropyl-3-(2-oxo-1H-quinoxalin-6-yl)propanoic acid
CID 117399042
2-(1,2-benzothiazol-6-yl)propan-1-ol
CID 117283915
3-cyclobutyl-3-(3,4-difluorophenyl)propanoic acid
CID 82292705
3-cyclopropyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid
CID 117410987

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-benzothiazol-6-yl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(1,2-benzothiazol-6-yl)-3-cyclopropylpropanoic acid (CID 117370834) is 3-(1,2-benzothiazol-6-yl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(1,2-benzothiazol-6-yl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(1,2-benzothiazol-6-yl)-3-cyclopropylpropanoic acid is O=C(O)CC(c1ccc2cnsc2c1)C1CC1.
What is the InChIKey of 3-(1,2-benzothiazol-6-yl)-3-cyclopropylpropanoic acid?
The InChIKey is DJTKHEMVOPGPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c15-13(16)6-11(8-1-2-8)9-3-4-10-7-14-17-12(10)5-9/h3-5,7-8,11H,1-2,6H2,(H,15,16).
What are the key properties of 3-(1,2-benzothiazol-6-yl)-3-cyclopropylpropanoic acid?
3-(1,2-benzothiazol-6-yl)-3-cyclopropylpropanoic acid has a molecular weight of 247.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzothiazol-6-yl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117370834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).