2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid

C10H10N2O2S — CID 66355052

IUPAC2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)c1snc2ccccc12
InChIInChI=1S/C10H10N2O2S/c1-12(6-9(13)14)10-7-4-2-3-5-8(7)11-15-10/h2-5H,6H2,1H3,(H,13,14)
InChIKeyGXFMJEUKCBPZBF-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.82
Rot. Bonds3

About 2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid

2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid (PubChem CID 66355052) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid
PubChem CID66355052
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)c1snc2ccccc12
InChIInChI=1S/C10H10N2O2S/c1-12(6-9(13)14)10-7-4-2-3-5-8(7)11-15-10/h2-5H,6H2,1H3,(H,13,14)
InChIKeyGXFMJEUKCBPZBF-UHFFFAOYSA-N
XLogP1.82
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid?
The IUPAC name of 2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid (CID 66355052) is 2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid.
What is the SMILES notation for 2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid?
The canonical SMILES for 2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid is CN(CC(=O)O)c1snc2ccccc12.
What is the InChIKey of 2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid?
The InChIKey is GXFMJEUKCBPZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-12(6-9(13)14)10-7-4-2-3-5-8(7)11-15-10/h2-5H,6H2,1H3,(H,13,14).
What are the key properties of 2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid?
2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid has a molecular weight of 222.27 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid is sourced from PubChem (CID 66355052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).