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

C11H10N2O6S — CID 63646450

IUPAC2-[carboxymethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H10N2O6S/c14-9(15)5-13(6-10(16)17)11-7-3-1-2-4-8(7)20(18,19)12-11/h1-4H,5-6H2,(H,14,15)(H,16,17)
InChIKeyIKKHKJJNQQQDCZ-UHFFFAOYSA-N
MW298.28 g/mol
LogP-0.39
Rot. Bonds4

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

2-[carboxymethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]acetic acid (PubChem CID 63646450) has the molecular formula C11H10N2O6S and a molecular weight of 298.28 g/mol. Its IUPAC name is 2-[carboxymethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]acetic acid
PubChem CID63646450
Molecular FormulaC11H10N2O6S
Molecular Weight298.28 g/mol
Exact Mass298.03
IUPAC Name2-[carboxymethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H10N2O6S/c14-9(15)5-13(6-10(16)17)11-7-3-1-2-4-8(7)20(18,19)12-11/h1-4H,5-6H2,(H,14,15)(H,16,17)
InChIKeyIKKHKJJNQQQDCZ-UHFFFAOYSA-N
XLogP-0.39
TPSA124.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride
CID 21209215
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide
CID 51160041
ethyl 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)acetate
CID 683339
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-methylhydrazine
CID 676521
methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]acetate
CID 62007051
N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-ethylpropane-1,3-diamine
CID 60870048
[2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519816
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 8938230
4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid
CID 119230358
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propan-1-ol
CID 61147331
N-(4-tert-butylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 9192067
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 40714516

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]acetic acid (CID 63646450) is 2-[carboxymethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]acetic acid is O=C(O)CN(CC(=O)O)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[carboxymethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]acetic acid?
The InChIKey is IKKHKJJNQQQDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6S/c14-9(15)5-13(6-10(16)17)11-7-3-1-2-4-8(7)20(18,19)12-11/h1-4H,5-6H2,(H,14,15)(H,16,17).
What are the key properties of 2-[carboxymethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]acetic acid?
2-[carboxymethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]acetic acid has a molecular weight of 298.28 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]acetic acid is sourced from PubChem (CID 63646450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).