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

C20H15N5O5S — CID 3271353

IUPACN'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-(1,3-dioxoisoindol-2-yl)acetohydrazide
SMILESN#CCCN(NC(=O)CN1C(=O)c2ccccc2C1=O)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H15N5O5S/c21-10-5-11-25(18-15-8-3-4-9-16(15)31(29,30)23-18)22-17(26)12-24-19(27)13-6-1-2-7-14(13)20(24)28/h1-4,6-9H,5,11-12H2,(H,22,26)
InChIKeyMCISVARBGKLGEV-UHFFFAOYSA-N
MW437.44 g/mol
LogP0.68
Rot. Bonds4

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

N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-(1,3-dioxoisoindol-2-yl)acetohydrazide (PubChem CID 3271353) has the molecular formula C20H15N5O5S and a molecular weight of 437.44 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-(1,3-dioxoisoindol-2-yl)acetohydrazide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-(1,3-dioxoisoindol-2-yl)acetohydrazide
PubChem CID3271353
Molecular FormulaC20H15N5O5S
Molecular Weight437.44 g/mol
Exact Mass437.08
IUPAC NameN'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-(1,3-dioxoisoindol-2-yl)acetohydrazide
SMILESN#CCCN(NC(=O)CN1C(=O)c2ccccc2C1=O)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H15N5O5S/c21-10-5-11-25(18-15-8-3-4-9-16(15)31(29,30)23-18)22-17(26)12-24-19(27)13-6-1-2-7-14(13)20(24)28/h1-4,6-9H,5,11-12H2,(H,22,26)
InChIKeyMCISVARBGKLGEV-UHFFFAOYSA-N
XLogP0.68
TPSA140.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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)-2-(1,3-dioxoisoindol-2-yl)acetohydrazide?
The IUPAC name of N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-(1,3-dioxoisoindol-2-yl)acetohydrazide (CID 3271353) is N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-(1,3-dioxoisoindol-2-yl)acetohydrazide.
What is the SMILES notation for N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-(1,3-dioxoisoindol-2-yl)acetohydrazide?
The canonical SMILES for N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-(1,3-dioxoisoindol-2-yl)acetohydrazide is N#CCCN(NC(=O)CN1C(=O)c2ccccc2C1=O)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-(1,3-dioxoisoindol-2-yl)acetohydrazide?
The InChIKey is MCISVARBGKLGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O5S/c21-10-5-11-25(18-15-8-3-4-9-16(15)31(29,30)23-18)22-17(26)12-24-19(27)13-6-1-2-7-14(13)20(24)28/h1-4,6-9H,5,11-12H2,(H,22,26).
What are the key properties of N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-(1,3-dioxoisoindol-2-yl)acetohydrazide?
N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-(1,3-dioxoisoindol-2-yl)acetohydrazide has a molecular weight of 437.44 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-(1,3-dioxoisoindol-2-yl)acetohydrazide is sourced from PubChem (CID 3271353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).