methyl 3-cyano-5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate

C16H11N3O4S — CID 171350969

IUPACmethyl 3-cyano-5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
SMILESCOC(=O)c1cc(C#N)cc(NC2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C16H11N3O4S/c1-23-16(20)11-6-10(9-17)7-12(8-11)18-15-13-4-2-3-5-14(13)24(21,22)19-15/h2-8H,1H3,(H,18,19)
InChIKeyZKNODSLYWSGQLJ-UHFFFAOYSA-N
MW341.35 g/mol
LogP1.91
Rot. Bonds2

About methyl 3-cyano-5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate

methyl 3-cyano-5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate (PubChem CID 171350969) has the molecular formula C16H11N3O4S and a molecular weight of 341.35 g/mol. Its IUPAC name is methyl 3-cyano-5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
PubChem CID171350969
Molecular FormulaC16H11N3O4S
Molecular Weight341.35 g/mol
Exact Mass341.05
IUPAC Namemethyl 3-cyano-5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
SMILESCOC(=O)c1cc(C#N)cc(NC2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C16H11N3O4S/c1-23-16(20)11-6-10(9-17)7-12(8-11)18-15-13-4-2-3-5-14(13)24(21,22)19-15/h2-8H,1H3,(H,18,19)
InChIKeyZKNODSLYWSGQLJ-UHFFFAOYSA-N
XLogP1.91
TPSA108.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The IUPAC name of methyl 3-cyano-5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate (CID 171350969) is methyl 3-cyano-5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate.
What is the SMILES notation for methyl 3-cyano-5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The canonical SMILES for methyl 3-cyano-5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate is COC(=O)c1cc(C#N)cc(NC2=NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of methyl 3-cyano-5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The InChIKey is ZKNODSLYWSGQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4S/c1-23-16(20)11-6-10(9-17)7-12(8-11)18-15-13-4-2-3-5-14(13)24(21,22)19-15/h2-8H,1H3,(H,18,19).
What are the key properties of methyl 3-cyano-5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
methyl 3-cyano-5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate has a molecular weight of 341.35 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate is sourced from PubChem (CID 171350969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).