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

C10H10N2O4S — CID 4962495

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H10N2O4S/c1-12(6-9(13)14)10-7-4-2-3-5-8(7)17(15,16)11-10/h2-5H,6H2,1H3,(H,13,14)
InChIKeyWYAVGKBCFWUKSR-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.15
Rot. Bonds2

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

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetic acid (PubChem CID 4962495) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetic acid
PubChem CID4962495
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H10N2O4S/c1-12(6-9(13)14)10-7-4-2-3-5-8(7)17(15,16)11-10/h2-5H,6H2,1H3,(H,13,14)
InChIKeyWYAVGKBCFWUKSR-UHFFFAOYSA-N
XLogP0.15
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetic acid (CID 4962495) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetic acid is CN(CC(=O)O)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetic acid?
The InChIKey is WYAVGKBCFWUKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-12(6-9(13)14)10-7-4-2-3-5-8(7)17(15,16)11-10/h2-5H,6H2,1H3,(H,13,14).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetic acid?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetic acid has a molecular weight of 254.27 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetic acid is sourced from PubChem (CID 4962495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).