5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione

C17H11N3O2S — CID 123549205

IUPAC5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(C=Cc3cccc4nsnc34)cc2C1=O
InChIInChI=1S/C17H11N3O2S/c1-20-16(21)12-8-6-10(9-13(12)17(20)22)5-7-11-3-2-4-14-15(11)19-23-18-14/h2-9H,1H3
InChIKeyRCRGZIRCOCZLRH-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.09
Rot. Bonds2

About 5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione

5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione (PubChem CID 123549205) has the molecular formula C17H11N3O2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione
PubChem CID123549205
Molecular FormulaC17H11N3O2S
Molecular Weight321.36 g/mol
Exact Mass321.06
IUPAC Name5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(C=Cc3cccc4nsnc34)cc2C1=O
InChIInChI=1S/C17H11N3O2S/c1-20-16(21)12-8-6-10(9-13(12)17(20)22)5-7-11-3-2-4-14-15(11)19-23-18-14/h2-9H,1H3
InChIKeyRCRGZIRCOCZLRH-UHFFFAOYSA-N
XLogP3.09
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione (CID 123549205) is 5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione is CN1C(=O)c2ccc(C=Cc3cccc4nsnc34)cc2C1=O.
What is the InChIKey of 5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione?
The InChIKey is RCRGZIRCOCZLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S/c1-20-16(21)12-8-6-10(9-13(12)17(20)22)5-7-11-3-2-4-14-15(11)19-23-18-14/h2-9H,1H3.
What are the key properties of 5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione?
5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione has a molecular weight of 321.36 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 123549205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).