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

C11H12N2O4S2 — CID 13236651

IUPAC(2-sulfamoyl-1,3-benzothiazol-6-yl) butanoate
SMILESCCCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C11H12N2O4S2/c1-2-3-10(14)17-7-4-5-8-9(6-7)18-11(13-8)19(12,15)16/h4-6H,2-3H2,1H3,(H2,12,15,16)
InChIKeyCHKNUXNSFDCELX-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.65
Rot. Bonds4

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

(2-sulfamoyl-1,3-benzothiazol-6-yl) butanoate (PubChem CID 13236651) 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) butanoate.

Molecular Properties

Compound Name(2-sulfamoyl-1,3-benzothiazol-6-yl) butanoate
PubChem CID13236651
Molecular FormulaC11H12N2O4S2
Molecular Weight300.36 g/mol
Exact Mass300.02
IUPAC Name(2-sulfamoyl-1,3-benzothiazol-6-yl) butanoate
SMILESCCCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C11H12N2O4S2/c1-2-3-10(14)17-7-4-5-8-9(6-7)18-11(13-8)19(12,15)16/h4-6H,2-3H2,1H3,(H2,12,15,16)
InChIKeyCHKNUXNSFDCELX-UHFFFAOYSA-N
XLogP1.65
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) butanoate?
The IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) butanoate (CID 13236651) is (2-sulfamoyl-1,3-benzothiazol-6-yl) butanoate.
What is the SMILES notation for (2-sulfamoyl-1,3-benzothiazol-6-yl) butanoate?
The canonical SMILES for (2-sulfamoyl-1,3-benzothiazol-6-yl) butanoate is CCCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1.
What is the InChIKey of (2-sulfamoyl-1,3-benzothiazol-6-yl) butanoate?
The InChIKey is CHKNUXNSFDCELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S2/c1-2-3-10(14)17-7-4-5-8-9(6-7)18-11(13-8)19(12,15)16/h4-6H,2-3H2,1H3,(H2,12,15,16).
What are the key properties of (2-sulfamoyl-1,3-benzothiazol-6-yl) butanoate?
(2-sulfamoyl-1,3-benzothiazol-6-yl) butanoate has a molecular weight of 300.36 g/mol, XLogP of 1.65, 4 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) butanoate is sourced from PubChem (CID 13236651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).