2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-(dimethylsulfamoyl)benzoate

C18H19N3O6S2 — CID 135450567

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H19N3O6S2/c1-21(2)29(25,26)14-9-7-13(8-10-14)18(22)27-12-11-19-17-15-5-3-4-6-16(15)28(23,24)20-17/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyLBUJJIAJRRYJEI-UHFFFAOYSA-N
MW437.50 g/mol
LogP0.83
Rot. Bonds6

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-(dimethylsulfamoyl)benzoate

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 135450567) has the molecular formula C18H19N3O6S2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-(dimethylsulfamoyl)benzoate
PubChem CID135450567
Molecular FormulaC18H19N3O6S2
Molecular Weight437.50 g/mol
Exact Mass437.07
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H19N3O6S2/c1-21(2)29(25,26)14-9-7-13(8-10-14)18(22)27-12-11-19-17-15-5-3-4-6-16(15)28(23,24)20-17/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyLBUJJIAJRRYJEI-UHFFFAOYSA-N
XLogP0.83
TPSA122.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-(dimethylsulfamoyl)benzoate (CID 135450567) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OCC/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is LBUJJIAJRRYJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S2/c1-21(2)29(25,26)14-9-7-13(8-10-14)18(22)27-12-11-19-17-15-5-3-4-6-16(15)28(23,24)20-17/h3-10H,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-(dimethylsulfamoyl)benzoate?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 437.50 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 135450567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).