2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid

C16H20N2O7S — CID 119189523

IUPAC2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O
InChIInChI=1S/C16H20N2O7S/c1-10(2)18-16(22)12-5-4-11(8-13(12)26(18,23)24)15(21)17(6-7-25-3)9-14(19)20/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyQXYUIORBAFRIKU-UHFFFAOYSA-N
MW384.41 g/mol
LogP0.41
Rot. Bonds7

About 2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid

2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid (PubChem CID 119189523) has the molecular formula C16H20N2O7S and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid
PubChem CID119189523
Molecular FormulaC16H20N2O7S
Molecular Weight384.41 g/mol
Exact Mass384.10
IUPAC Name2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O
InChIInChI=1S/C16H20N2O7S/c1-10(2)18-16(22)12-5-4-11(8-13(12)26(18,23)24)15(21)17(6-7-25-3)9-14(19)20/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyQXYUIORBAFRIKU-UHFFFAOYSA-N
XLogP0.41
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid?
The IUPAC name of 2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid (CID 119189523) is 2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O.
What is the InChIKey of 2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid?
The InChIKey is QXYUIORBAFRIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O7S/c1-10(2)18-16(22)12-5-4-11(8-13(12)26(18,23)24)15(21)17(6-7-25-3)9-14(19)20/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid?
2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid has a molecular weight of 384.41 g/mol, XLogP of 0.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid is sourced from PubChem (CID 119189523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).