(2-sulfamoyl-1,3-benzothiazol-6-yl) 2-methylpropanoate

C11H12N2O4S2 — CID 13236658

IUPAC(2-sulfamoyl-1,3-benzothiazol-6-yl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C11H12N2O4S2/c1-6(2)10(14)17-7-3-4-8-9(5-7)18-11(13-8)19(12,15)16/h3-6H,1-2H3,(H2,12,15,16)
InChIKeyKNDWYECFZQFVFG-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.51
Rot. Bonds3

About (2-sulfamoyl-1,3-benzothiazol-6-yl) 2-methylpropanoate

(2-sulfamoyl-1,3-benzothiazol-6-yl) 2-methylpropanoate (PubChem CID 13236658) has the molecular formula C11H12N2O4S2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (2-sulfamoyl-1,3-benzothiazol-6-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(2-sulfamoyl-1,3-benzothiazol-6-yl) 2-methylpropanoate
PubChem CID13236658
Molecular FormulaC11H12N2O4S2
Molecular Weight300.36 g/mol
Exact Mass300.02
IUPAC Name(2-sulfamoyl-1,3-benzothiazol-6-yl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C11H12N2O4S2/c1-6(2)10(14)17-7-3-4-8-9(5-7)18-11(13-8)19(12,15)16/h3-6H,1-2H3,(H2,12,15,16)
InChIKeyKNDWYECFZQFVFG-UHFFFAOYSA-N
XLogP1.51
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Ethoxzolamide
CID 3295
6-Methoxy-2-methylbenzothiazole
CID 76254
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-octane-1-sulfonic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10842801
6-(Benzyloxy)-1,3-benzothiazole-2-sulfonamide
CID 23275795
2-Chloro-6-ethoxybenzo[d]thiazole
CID 350015
Amino 6-ethoxy-1,3-benzothiazole-2-carboxylate
CID 57340226
1,1,2,2,3,3,4,4,4-Nonafluoro-butane-1-sulfonic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10650429
2,3,4,5,6-Pentafluoro-benzoic acid 2-sulfamoyl-benzothiazol-6-yl ester
CID 10693598
2,3,4,5,6-Pentafluoro-benzenesulfonic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10744110
Trifluoro-methanesulfonic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10763843
Trifluoro-methanesulfonic acid 2-sulfamoyl-benzothiazol-6-yl ester
CID 10808608
[(2-{2-[2-(Bis-carboxymethyl-amino)-ethoxy]-ethoxy}-ethyl)-(2-sulfamoyl-benzothiazol-6-yloxycarbonylmethyl)-amino]-acetic acid
CID 10919029

Frequently Asked Questions

What is the IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) 2-methylpropanoate?
The IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) 2-methylpropanoate (CID 13236658) is (2-sulfamoyl-1,3-benzothiazol-6-yl) 2-methylpropanoate.
What is the SMILES notation for (2-sulfamoyl-1,3-benzothiazol-6-yl) 2-methylpropanoate?
The canonical SMILES for (2-sulfamoyl-1,3-benzothiazol-6-yl) 2-methylpropanoate is CC(C)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1.
What is the InChIKey of (2-sulfamoyl-1,3-benzothiazol-6-yl) 2-methylpropanoate?
The InChIKey is KNDWYECFZQFVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S2/c1-6(2)10(14)17-7-3-4-8-9(5-7)18-11(13-8)19(12,15)16/h3-6H,1-2H3,(H2,12,15,16).
What are the key properties of (2-sulfamoyl-1,3-benzothiazol-6-yl) 2-methylpropanoate?
(2-sulfamoyl-1,3-benzothiazol-6-yl) 2-methylpropanoate has a molecular weight of 300.36 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfamoyl-1,3-benzothiazol-6-yl) 2-methylpropanoate is sourced from PubChem (CID 13236658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).