2-(5-phenyl-1,3-thiazol-2-yl)benzo[de]isoquinoline-1,3-dione

C21H12N2O2S — CID 1119728

IUPAC2-(5-phenyl-1,3-thiazol-2-yl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1c1ncc(-c2ccccc2)s1
InChIInChI=1S/C21H12N2O2S/c24-19-15-10-4-8-14-9-5-11-16(18(14)15)20(25)23(19)21-22-12-17(26-21)13-6-2-1-3-7-13/h1-12H
InChIKeyDADRVFRWHOJHHH-UHFFFAOYSA-N
MW356.41 g/mol
LogP4.76
Rot. Bonds2

About 2-(5-phenyl-1,3-thiazol-2-yl)benzo[de]isoquinoline-1,3-dione

2-(5-phenyl-1,3-thiazol-2-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 1119728) has the molecular formula C21H12N2O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-(5-phenyl-1,3-thiazol-2-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(5-phenyl-1,3-thiazol-2-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID1119728
Molecular FormulaC21H12N2O2S
Molecular Weight356.41 g/mol
Exact Mass356.06
IUPAC Name2-(5-phenyl-1,3-thiazol-2-yl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1c1ncc(-c2ccccc2)s1
InChIInChI=1S/C21H12N2O2S/c24-19-15-10-4-8-14-9-5-11-16(18(14)15)20(25)23(19)21-22-12-17(26-21)13-6-2-1-3-7-13/h1-12H
InChIKeyDADRVFRWHOJHHH-UHFFFAOYSA-N
XLogP4.76
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-phenyl-1,3-thiazol-2-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(5-phenyl-1,3-thiazol-2-yl)benzo[de]isoquinoline-1,3-dione (CID 1119728) is 2-(5-phenyl-1,3-thiazol-2-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(5-phenyl-1,3-thiazol-2-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(5-phenyl-1,3-thiazol-2-yl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1c1ncc(-c2ccccc2)s1.
What is the InChIKey of 2-(5-phenyl-1,3-thiazol-2-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is DADRVFRWHOJHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O2S/c24-19-15-10-4-8-14-9-5-11-16(18(14)15)20(25)23(19)21-22-12-17(26-21)13-6-2-1-3-7-13/h1-12H.
What are the key properties of 2-(5-phenyl-1,3-thiazol-2-yl)benzo[de]isoquinoline-1,3-dione?
2-(5-phenyl-1,3-thiazol-2-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 356.41 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenyl-1,3-thiazol-2-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1119728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).