1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid

C13H15NO6S — CID 115578177

IUPAC1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid
SMILESCC(C)OCCN1C(=O)c2ccc(C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C13H15NO6S/c1-8(2)20-6-5-14-12(15)10-4-3-9(13(16)17)7-11(10)21(14,18)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKeyOCURIFJNPAQTNC-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.95
Rot. Bonds5

About 1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid

1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid (PubChem CID 115578177) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is 1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid
PubChem CID115578177
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid
SMILESCC(C)OCCN1C(=O)c2ccc(C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C13H15NO6S/c1-8(2)20-6-5-14-12(15)10-4-3-9(13(16)17)7-11(10)21(14,18)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKeyOCURIFJNPAQTNC-UHFFFAOYSA-N
XLogP0.95
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid with MolForge

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

Launch Full Analysis

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]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
CID 62641279
1,1,3-trioxo-2-(2-sulfamoylethyl)-1,2-benzothiazole-6-carboxylic acid
CID 43552521
2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid
CID 120580812
[(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
CID 166228058
N-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119497667
N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 119655124
6-(3-aminopiperidine-1-carbonyl)-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride
CID 119379883
6-amino-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 62389705
2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid
CID 120703198
N-[2-(aminomethyl)cyclohexyl]-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119611137
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
CID 7265821

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid (CID 115578177) is 1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid is CC(C)OCCN1C(=O)c2ccc(C(=O)O)cc2S1(=O)=O.
What is the InChIKey of 1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is OCURIFJNPAQTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6S/c1-8(2)20-6-5-14-12(15)10-4-3-9(13(16)17)7-11(10)21(14,18)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid?
1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 115578177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).