(2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate

C12H14N2O5S2 — CID 54216091

IUPAC(2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate
SMILESCC(C)(CO)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C12H14N2O5S2/c1-12(2,6-15)10(16)19-7-3-4-8-9(5-7)20-11(14-8)21(13,17)18/h3-5,15H,6H2,1-2H3,(H2,13,17,18)
InChIKeyPZGVDPLHTAIJHP-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.87
Rot. Bonds4

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

(2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 54216091) has the molecular formula C12H14N2O5S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate
PubChem CID54216091
Molecular FormulaC12H14N2O5S2
Molecular Weight330.39 g/mol
Exact Mass330.03
IUPAC Name(2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate
SMILESCC(C)(CO)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C12H14N2O5S2/c1-12(2,6-15)10(16)19-7-3-4-8-9(5-7)20-11(14-8)21(13,17)18/h3-5,15H,6H2,1-2H3,(H2,13,17,18)
InChIKeyPZGVDPLHTAIJHP-UHFFFAOYSA-N
XLogP0.87
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate 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-sulfamoyl-1,3-benzothiazol-6-yl) acetate
CID 13236662
(2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate
CID 54242448
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-aminoacetate
CID 10782727
2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethyl]amino]acetic acid
CID 11081678
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate
CID 10641252
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10837058
2-[carboxymethyl-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethoxy]ethoxy]ethyl]amino]acetic acid
CID 10919029
2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid
CID 10917951
2-[amino-[(Z)-2-amino-3-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]prop-1-enyl]amino]acetic acid
CID 145491252
(2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate
CID 54155936
tert-butyl N-methyl-N-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]carbamate
CID 10548997
(2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate
CID 54487226

Frequently Asked Questions

What is the IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate (CID 54216091) is (2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for (2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for (2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate is CC(C)(CO)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1.
What is the InChIKey of (2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is PZGVDPLHTAIJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S2/c1-12(2,6-15)10(16)19-7-3-4-8-9(5-7)20-11(14-8)21(13,17)18/h3-5,15H,6H2,1-2H3,(H2,13,17,18).
What are the key properties of (2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate?
(2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 330.39 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 54216091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).