3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid

C11H12N2O2S — CID 82548532

IUPAC3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid
SMILESCNc1nc2ccc(CCC(=O)O)cc2s1
InChIInChI=1S/C11H12N2O2S/c1-12-11-13-8-4-2-7(3-5-10(14)15)6-9(8)16-11/h2,4,6H,3,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyZDDZNCHPWQDUGS-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.36
Rot. Bonds4

About 3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid

3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid (PubChem CID 82548532) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid
PubChem CID82548532
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid
SMILESCNc1nc2ccc(CCC(=O)O)cc2s1
InChIInChI=1S/C11H12N2O2S/c1-12-11-13-8-4-2-7(3-5-10(14)15)6-9(8)16-11/h2,4,6H,3,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyZDDZNCHPWQDUGS-UHFFFAOYSA-N
XLogP2.36
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid
CID 117413315
3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid
CID 84698737
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 92719568
4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82192999
2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247596
2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247510
ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate
CID 82548458
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(3,5-dimethylphenyl)propanamide
CID 46289391
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid
CID 82286525
N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
CID 46289626
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid?
The IUPAC name of 3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid (CID 82548532) is 3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid?
The canonical SMILES for 3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid is CNc1nc2ccc(CCC(=O)O)cc2s1.
What is the InChIKey of 3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid?
The InChIKey is ZDDZNCHPWQDUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-12-11-13-8-4-2-7(3-5-10(14)15)6-9(8)16-11/h2,4,6H,3,5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid?
3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid has a molecular weight of 236.30 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid is sourced from PubChem (CID 82548532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).