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

C9H8N2O4S2 — CID 13236662

IUPAC(2-sulfamoyl-1,3-benzothiazol-6-yl) acetate
SMILESCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C9H8N2O4S2/c1-5(12)15-6-2-3-7-8(4-6)16-9(11-7)17(10,13)14/h2-4H,1H3,(H2,10,13,14)
InChIKeyONLKWCLNLGKXRT-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.87
Rot. Bonds2

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

(2-sulfamoyl-1,3-benzothiazol-6-yl) acetate (PubChem CID 13236662) has the molecular formula C9H8N2O4S2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (2-sulfamoyl-1,3-benzothiazol-6-yl) acetate.

Molecular Properties

Compound Name(2-sulfamoyl-1,3-benzothiazol-6-yl) acetate
PubChem CID13236662
Molecular FormulaC9H8N2O4S2
Molecular Weight272.31 g/mol
Exact Mass271.99
IUPAC Name(2-sulfamoyl-1,3-benzothiazol-6-yl) acetate
SMILESCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C9H8N2O4S2/c1-5(12)15-6-2-3-7-8(4-6)16-9(11-7)17(10,13)14/h2-4H,1H3,(H2,10,13,14)
InChIKeyONLKWCLNLGKXRT-UHFFFAOYSA-N
XLogP0.87
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.87
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

(2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate
CID 54242448
(2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate
CID 54216091
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-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate
CID 58960450
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-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate
CID 54155936
(2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate
CID 54487226
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10837058
2-[amino-[(Z)-2-amino-3-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]prop-1-enyl]amino]acetic acid
CID 145491252
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

Frequently Asked Questions

What is the IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) acetate?
The IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) acetate (CID 13236662) is (2-sulfamoyl-1,3-benzothiazol-6-yl) acetate.
What is the SMILES notation for (2-sulfamoyl-1,3-benzothiazol-6-yl) acetate?
The canonical SMILES for (2-sulfamoyl-1,3-benzothiazol-6-yl) acetate is CC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1.
What is the InChIKey of (2-sulfamoyl-1,3-benzothiazol-6-yl) acetate?
The InChIKey is ONLKWCLNLGKXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4S2/c1-5(12)15-6-2-3-7-8(4-6)16-9(11-7)17(10,13)14/h2-4H,1H3,(H2,10,13,14).
What are the key properties of (2-sulfamoyl-1,3-benzothiazol-6-yl) acetate?
(2-sulfamoyl-1,3-benzothiazol-6-yl) acetate has a molecular weight of 272.31 g/mol, XLogP of 0.87, 2 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) acetate is sourced from PubChem (CID 13236662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).