2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid

C13H16N2O5S — CID 62641279

IUPAC2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
SMILESCCN(C)CCN1C(=O)c2ccc(C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C13H16N2O5S/c1-3-14(2)6-7-15-12(16)10-5-4-9(13(17)18)8-11(10)21(15,19)20/h4-5,8H,3,6-7H2,1-2H3,(H,17,18)
InChIKeySGLXXPWCJMTCFN-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.48
Rot. Bonds5

About 2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid

2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid (PubChem CID 62641279) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
PubChem CID62641279
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
SMILESCCN(C)CCN1C(=O)c2ccc(C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C13H16N2O5S/c1-3-14(2)6-7-15-12(16)10-5-4-9(13(17)18)8-11(10)21(15,19)20/h4-5,8H,3,6-7H2,1-2H3,(H,17,18)
InChIKeySGLXXPWCJMTCFN-UHFFFAOYSA-N
XLogP0.48
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
CID 3605604
2-[2-[ethyl(methyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 62640206
1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid
CID 115578177
1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid
CID 43552521
2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid
CID 119206140
4-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-methylamino]butanoic acid
CID 119173023
2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16645408
N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 119655124
2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 119189318
2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid
CID 120580812
6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one
CID 62387637
6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one
CID 55091278

Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid (CID 62641279) is 2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid is CCN(C)CCN1C(=O)c2ccc(C(=O)O)cc2S1(=O)=O.
What is the InChIKey of 2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is SGLXXPWCJMTCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-3-14(2)6-7-15-12(16)10-5-4-9(13(17)18)8-11(10)21(15,19)20/h4-5,8H,3,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid?
2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 312.35 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 62641279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).