3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid

C12H13NO2S — CID 84698737

IUPAC3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid
SMILESCCc1nc2ccc(CCC(=O)O)cc2s1
InChIInChI=1S/C12H13NO2S/c1-2-11-13-9-5-3-8(4-6-12(14)15)7-10(9)16-11/h3,5,7H,2,4,6H2,1H3,(H,14,15)
InChIKeyKBJFTXQZGUAYQM-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.88
Rot. Bonds4

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

3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid (PubChem CID 84698737) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid
PubChem CID84698737
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid
SMILESCCc1nc2ccc(CCC(=O)O)cc2s1
InChIInChI=1S/C12H13NO2S/c1-2-11-13-9-5-3-8(4-6-12(14)15)7-10(9)16-11/h3,5,7H,2,4,6H2,1H3,(H,14,15)
InChIKeyKBJFTXQZGUAYQM-UHFFFAOYSA-N
XLogP2.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid
CID 117413315
3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid
CID 82548532
3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45095376
(2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid
CID 174833432
2-ethyl-6-methyl-1,3-benzothiazole
CID 22899424
3-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]propanoic acid
CID 159039045
2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105314
3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid
CID 82286525
3-[1-(2-ethyl-1,3-benzothiazol-6-yl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 18891652
3-(6-ethylnaphthalen-2-yl)propanoic acid
CID 144687708
azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid
CID 174889953
1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid
CID 117407876

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid?
The IUPAC name of 3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid (CID 84698737) is 3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid.
What is the SMILES notation for 3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid?
The canonical SMILES for 3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid is CCc1nc2ccc(CCC(=O)O)cc2s1.
What is the InChIKey of 3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid?
The InChIKey is KBJFTXQZGUAYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-2-11-13-9-5-3-8(4-6-12(14)15)7-10(9)16-11/h3,5,7H,2,4,6H2,1H3,(H,14,15).
What are the key properties of 3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid?
3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid has a molecular weight of 235.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid is sourced from PubChem (CID 84698737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).