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

C10H10N2O4S2 — CID 54242448

IUPAC(2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate
SMILESCCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C10H10N2O4S2/c1-2-9(13)16-6-3-4-7-8(5-6)17-10(12-7)18(11,14)15/h3-5H,2H2,1H3,(H2,11,14,15)
InChIKeyQQYSMJUATUAFIG-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.26
Rot. Bonds3

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

(2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate (PubChem CID 54242448) has the molecular formula C10H10N2O4S2 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate.

Molecular Properties

Compound Name(2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate
PubChem CID54242448
Molecular FormulaC10H10N2O4S2
Molecular Weight286.33 g/mol
Exact Mass286.01
IUPAC Name(2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate
SMILESCCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C10H10N2O4S2/c1-2-9(13)16-6-3-4-7-8(5-6)17-10(12-7)18(11,14)15/h3-5H,2H2,1H3,(H2,11,14,15)
InChIKeyQQYSMJUATUAFIG-UHFFFAOYSA-N
XLogP1.26
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.26
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) acetate
CID 13236662
2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethyl]amino]acetic acid
CID 11081678
(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-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate
CID 10641252
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) 2-phenylacetate
CID 54487226
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-[(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-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate
CID 54155936
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate
CID 10699169

Frequently Asked Questions

What is the IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate?
The IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate (CID 54242448) is (2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate.
What is the SMILES notation for (2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate?
The canonical SMILES for (2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate is CCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1.
What is the InChIKey of (2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate?
The InChIKey is QQYSMJUATUAFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S2/c1-2-9(13)16-6-3-4-7-8(5-6)17-10(12-7)18(11,14)15/h3-5H,2H2,1H3,(H2,11,14,15).
What are the key properties of (2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate?
(2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate has a molecular weight of 286.33 g/mol, XLogP of 1.26, 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) propanoate is sourced from PubChem (CID 54242448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).