N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)benzohydrazide

C17H14N4O3S — CID 4019260

IUPACN'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)benzohydrazide
SMILESN#CCCN(NC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H14N4O3S/c18-11-6-12-21(19-17(22)13-7-2-1-3-8-13)16-14-9-4-5-10-15(14)25(23,24)20-16/h1-5,7-10H,6,12H2,(H,19,22)
InChIKeyBQMGDSHNQBWDNG-UHFFFAOYSA-N
MW354.39 g/mol
LogP1.70
Rot. Bonds3

About N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)benzohydrazide

N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)benzohydrazide (PubChem CID 4019260) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)benzohydrazide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)benzohydrazide
PubChem CID4019260
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC NameN'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)benzohydrazide
SMILESN#CCCN(NC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H14N4O3S/c18-11-6-12-21(19-17(22)13-7-2-1-3-8-13)16-14-9-4-5-10-15(14)25(23,24)20-16/h1-5,7-10H,6,12H2,(H,19,22)
InChIKeyBQMGDSHNQBWDNG-UHFFFAOYSA-N
XLogP1.70
TPSA102.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)benzohydrazide?
The IUPAC name of N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)benzohydrazide (CID 4019260) is N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)benzohydrazide.
What is the SMILES notation for N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)benzohydrazide?
The canonical SMILES for N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)benzohydrazide is N#CCCN(NC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)benzohydrazide?
The InChIKey is BQMGDSHNQBWDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c18-11-6-12-21(19-17(22)13-7-2-1-3-8-13)16-14-9-4-5-10-15(14)25(23,24)20-16/h1-5,7-10H,6,12H2,(H,19,22).
What are the key properties of N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)benzohydrazide?
N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)benzohydrazide has a molecular weight of 354.39 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)benzohydrazide is sourced from PubChem (CID 4019260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).