2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate

C12H15N3O5S2 — CID 10641252

IUPAC2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate
SMILESNCCC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C12H15N3O5S2/c13-4-3-11(16)20-6-5-19-8-1-2-9-10(7-8)21-12(15-9)22(14,17)18/h1-2,7H,3-6,13H2,(H2,14,17,18)
InChIKeyHUKKTAMNAGLIGS-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.21
Rot. Bonds7

About 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate

2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate (PubChem CID 10641252) has the molecular formula C12H15N3O5S2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate.

Molecular Properties

Compound Name2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate
PubChem CID10641252
Molecular FormulaC12H15N3O5S2
Molecular Weight345.40 g/mol
Exact Mass345.05
IUPAC Name2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate
SMILESNCCC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C12H15N3O5S2/c13-4-3-11(16)20-6-5-19-8-1-2-9-10(7-8)21-12(15-9)22(14,17)18/h1-2,7H,3-6,13H2,(H2,14,17,18)
InChIKeyHUKKTAMNAGLIGS-UHFFFAOYSA-N
XLogP0.21
TPSA134.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10837058
(2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate
CID 54242448
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-sulfamoyl-1,3-benzothiazol-6-yl) acetate
CID 13236662
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate
CID 10699169
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-[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-[amino-[(Z)-2-amino-3-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]prop-1-enyl]amino]acetic acid
CID 145491252
2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 34389309
(2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate
CID 54487226

Frequently Asked Questions

What is the IUPAC name of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate?
The IUPAC name of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate (CID 10641252) is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate.
What is the SMILES notation for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate?
The canonical SMILES for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate is NCCC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1.
What is the InChIKey of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate?
The InChIKey is HUKKTAMNAGLIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S2/c13-4-3-11(16)20-6-5-19-8-1-2-9-10(7-8)21-12(15-9)22(14,17)18/h1-2,7H,3-6,13H2,(H2,14,17,18).
What are the key properties of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate?
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate has a molecular weight of 345.40 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate is sourced from PubChem (CID 10641252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).