2-(4-phenylthiadiazol-5-yl)isoindole-1,3-dione

C16H9N3O2S — CID 2747164

IUPAC2-(4-phenylthiadiazol-5-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1snnc1-c1ccccc1
InChIInChI=1S/C16H9N3O2S/c20-14-11-8-4-5-9-12(11)15(21)19(14)16-13(17-18-22-16)10-6-2-1-3-7-10/h1-9H
InChIKeyXFDPUJFDNRAWJB-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.01
Rot. Bonds2

About 2-(4-phenylthiadiazol-5-yl)isoindole-1,3-dione

2-(4-phenylthiadiazol-5-yl)isoindole-1,3-dione (PubChem CID 2747164) has the molecular formula C16H9N3O2S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-(4-phenylthiadiazol-5-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-phenylthiadiazol-5-yl)isoindole-1,3-dione
PubChem CID2747164
Molecular FormulaC16H9N3O2S
Molecular Weight307.33 g/mol
Exact Mass307.04
IUPAC Name2-(4-phenylthiadiazol-5-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1snnc1-c1ccccc1
InChIInChI=1S/C16H9N3O2S/c20-14-11-8-4-5-9-12(11)15(21)19(14)16-13(17-18-22-16)10-6-2-1-3-7-10/h1-9H
InChIKeyXFDPUJFDNRAWJB-UHFFFAOYSA-N
XLogP3.01
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylthiadiazol-5-yl)isoindole-1,3-dione?
The IUPAC name of 2-(4-phenylthiadiazol-5-yl)isoindole-1,3-dione (CID 2747164) is 2-(4-phenylthiadiazol-5-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-phenylthiadiazol-5-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-phenylthiadiazol-5-yl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1snnc1-c1ccccc1.
What is the InChIKey of 2-(4-phenylthiadiazol-5-yl)isoindole-1,3-dione?
The InChIKey is XFDPUJFDNRAWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O2S/c20-14-11-8-4-5-9-12(11)15(21)19(14)16-13(17-18-22-16)10-6-2-1-3-7-10/h1-9H.
What are the key properties of 2-(4-phenylthiadiazol-5-yl)isoindole-1,3-dione?
2-(4-phenylthiadiazol-5-yl)isoindole-1,3-dione has a molecular weight of 307.33 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylthiadiazol-5-yl)isoindole-1,3-dione is sourced from PubChem (CID 2747164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).