2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid

C13H16N2O2S — CID 62817497

IUPAC2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
SMILESCN(Cc1nc2ccccc2s1)C(C)(C)C(=O)O
InChIInChI=1S/C13H16N2O2S/c1-13(2,12(16)17)15(3)8-11-14-9-6-4-5-7-10(9)18-11/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyQOUSEDZHVCHSTQ-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.59
Rot. Bonds4

About 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 62817497) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
PubChem CID62817497
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
SMILESCN(Cc1nc2ccccc2s1)C(C)(C)C(=O)O
InChIInChI=1S/C13H16N2O2S/c1-13(2,12(16)17)15(3)8-11-14-9-6-4-5-7-10(9)18-11/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyQOUSEDZHVCHSTQ-UHFFFAOYSA-N
XLogP2.59
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid
CID 62820956
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
N-(1,3-benzothiazol-2-ylmethyl)-4-benzoyl-N-methylbenzamide
CID 18117572
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573213
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethyl-2-phenylacetamide
CID 8803612
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid (CID 62817497) is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid is CN(Cc1nc2ccccc2s1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is QOUSEDZHVCHSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-13(2,12(16)17)15(3)8-11-14-9-6-4-5-7-10(9)18-11/h4-7H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid?
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 264.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62817497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).