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

C11H13N3O5S2 — CID 10782727

IUPAC2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-aminoacetate
SMILESNCC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C11H13N3O5S2/c12-6-10(15)19-4-3-18-7-1-2-8-9(5-7)20-11(14-8)21(13,16)17/h1-2,5H,3-4,6,12H2,(H2,13,16,17)
InChIKeyVMOBXIKIIIRNAD-UHFFFAOYSA-N
MW331.38 g/mol
LogP-0.18
Rot. Bonds6

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

2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-aminoacetate (PubChem CID 10782727) has the molecular formula C11H13N3O5S2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-aminoacetate.

Molecular Properties

Compound Name2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-aminoacetate
PubChem CID10782727
Molecular FormulaC11H13N3O5S2
Molecular Weight331.38 g/mol
Exact Mass331.03
IUPAC Name2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-aminoacetate
SMILESNCC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C11H13N3O5S2/c12-6-10(15)19-4-3-18-7-1-2-8-9(5-7)20-11(14-8)21(13,16)17/h1-2,5H,3-4,6,12H2,(H2,13,16,17)
InChIKeyVMOBXIKIIIRNAD-UHFFFAOYSA-N
XLogP-0.18
TPSA134.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 5-0.18
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 3-aminopropanoate
CID 10641252
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-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate
CID 54487226
6-(2-fluoroethoxy)-1,3-benzothiazol-2-amine
CID 59282924

Frequently Asked Questions

What is the IUPAC name of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-aminoacetate?
The IUPAC name of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-aminoacetate (CID 10782727) is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-aminoacetate.
What is the SMILES notation for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-aminoacetate?
The canonical SMILES for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-aminoacetate is NCC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1.
What is the InChIKey of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-aminoacetate?
The InChIKey is VMOBXIKIIIRNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S2/c12-6-10(15)19-4-3-18-7-1-2-8-9(5-7)20-11(14-8)21(13,16)17/h1-2,5H,3-4,6,12H2,(H2,13,16,17).
What are the key properties of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-aminoacetate?
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-aminoacetate has a molecular weight of 331.38 g/mol, XLogP of -0.18, 6 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 2-aminoacetate is sourced from PubChem (CID 10782727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).