2-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide

C24H18BrN3O3S — CID 11957132

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

2-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide (PubChem CID 11957132) has the molecular formula C24H18BrN3O3S and a molecular weight of 508.40 g/mol. Its IUPAC name is 2-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide.

Molecular Properties

• Compound Name: 2-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide
• PubChem CID: 11957132
• Molecular Formula: C24H18BrN3O3S
• Molecular Weight: 508.40 g/mol
• Exact Mass: 507.03
• IUPAC Name: 2-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide
• SMILES: Br.COc1cccc(Nc2nc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)cs2)c1
• InChI: InChI=1S/C24H17N3O3S.BrH/c1-30-18-9-5-7-16(13-18)25-24-26-21(14-31-24)15-6-4-8-17(12-15)27-22(28)19-10-2-3-11-20(19)23(27)29;/h2-14H,1H3,(H,25,26);1H
• InChIKey: KCAYSANQRCVCMG-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.40
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide?

The IUPAC name of 2-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide (CID 11957132) is 2-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide.

What is the SMILES notation for 2-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide?

The canonical SMILES for 2-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide is Br.COc1cccc(Nc2nc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)cs2)c1.

What is the InChIKey of 2-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide?

The InChIKey is KCAYSANQRCVCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3S.BrH/c1-30-18-9-5-7-16(13-18)25-24-26-21(14-31-24)15-6-4-8-17(12-15)27-22(28)19-10-2-3-11-20(19)23(27)29;/h2-14H,1H3,(H,25,26);1H.

What are the key properties of 2-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide?

2-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide has a molecular weight of 508.40 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide is sourced from PubChem (CID 11957132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).