3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid

C11H10ClNO2S — CID 119086695

IUPAC3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid
SMILESCC(CC(=O)O)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C11H10ClNO2S/c1-6(4-10(14)15)11-13-8-3-2-7(12)5-9(8)16-11/h2-3,5-6H,4H2,1H3,(H,14,15)
InChIKeyBBUYZIHBBGMAHX-UHFFFAOYSA-N
MW255.73 g/mol
LogP3.53
Rot. Bonds3

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

3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid (PubChem CID 119086695) has the molecular formula C11H10ClNO2S and a molecular weight of 255.73 g/mol. Its IUPAC name is 3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid
PubChem CID119086695
Molecular FormulaC11H10ClNO2S
Molecular Weight255.73 g/mol
Exact Mass255.01
IUPAC Name3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid
SMILESCC(CC(=O)O)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C11H10ClNO2S/c1-6(4-10(14)15)11-13-8-3-2-7(12)5-9(8)16-11/h2-3,5-6H,4H2,1H3,(H,14,15)
InChIKeyBBUYZIHBBGMAHX-UHFFFAOYSA-N
XLogP3.53
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(6-chloro-1,3-benzothiazol-2-yl)butanoic 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

6-chloro-2-propan-2-yl-1,3-benzothiazole
CID 18340659
3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid
CID 18427339
ethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate
CID 79529044
6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole
CID 79528975
2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbaldehyde
CID 123927021
N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine
CID 79873391
3-(6-chloro-2-methylquinolin-4-yl)butanoic acid
CID 82666719
2-butan-2-yl-5-chloro-1,3-benzothiazole
CID 58291254
2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid
CID 61454607
[1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid
CID 118864089
4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid
CID 79527845
5-chloro-2-pentan-2-yl-1,3-benzothiazole
CID 91375937

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid?
The IUPAC name of 3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid (CID 119086695) is 3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid.
What is the SMILES notation for 3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid?
The canonical SMILES for 3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid is CC(CC(=O)O)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of 3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid?
The InChIKey is BBUYZIHBBGMAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2S/c1-6(4-10(14)15)11-13-8-3-2-7(12)5-9(8)16-11/h2-3,5-6H,4H2,1H3,(H,14,15).
What are the key properties of 3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid?
3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid has a molecular weight of 255.73 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid is sourced from PubChem (CID 119086695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).