2-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]isoindole-1,3-dione

C25H18N2O2S — CID 168518353

IUPAC2-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]isoindole-1,3-dione
SMILESCc1ccc(-c2csc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)n2)cc1C
InChIInChI=1S/C25H18N2O2S/c1-15-10-11-17(12-16(15)2)22-14-30-23(26-22)18-6-5-7-19(13-18)27-24(28)20-8-3-4-9-21(20)25(27)29/h3-14H,1-2H3
InChIKeySTWKHMZQRBQBDD-UHFFFAOYSA-N
MW410.50 g/mol
LogP5.89
Rot. Bonds3

About 2-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]isoindole-1,3-dione

2-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 168518353) has the molecular formula C25H18N2O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]isoindole-1,3-dione
PubChem CID168518353
Molecular FormulaC25H18N2O2S
Molecular Weight410.50 g/mol
Exact Mass410.11
IUPAC Name2-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]isoindole-1,3-dione
SMILESCc1ccc(-c2csc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)n2)cc1C
InChIInChI=1S/C25H18N2O2S/c1-15-10-11-17(12-16(15)2)22-14-30-23(26-22)18-6-5-7-19(13-18)27-24(28)20-8-3-4-9-21(20)25(27)29/h3-14H,1-2H3
InChIKeySTWKHMZQRBQBDD-UHFFFAOYSA-N
XLogP5.89
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.89
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-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]isoindole-1,3-dione (CID 168518353) is 2-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]isoindole-1,3-dione is Cc1ccc(-c2csc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)n2)cc1C.
What is the InChIKey of 2-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]isoindole-1,3-dione?
The InChIKey is STWKHMZQRBQBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O2S/c1-15-10-11-17(12-16(15)2)22-14-30-23(26-22)18-6-5-7-19(13-18)27-24(28)20-8-3-4-9-21(20)25(27)29/h3-14H,1-2H3.
What are the key properties of 2-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]isoindole-1,3-dione?
2-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 410.50 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).