2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide

C28H23N3O3S — CID 4005296

About 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide

2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide (PubChem CID 4005296) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
• PubChem CID: 4005296
• Molecular Formula: C28H23N3O3S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.15
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
• SMILES: CCc1ccc(-c2csc(NC(=O)C(Cc3ccccc3)N3C(=O)c4ccccc4C3=O)n2)cc1
• InChI: InChI=1S/C28H23N3O3S/c1-2-18-12-14-20(15-13-18)23-17-35-28(29-23)30-25(32)24(16-19-8-4-3-5-9-19)31-26(33)21-10-6-7-11-22(21)27(31)34/h3-15,17,24H,2,16H2,1H3,(H,29,30,32)
• InChIKey: MHPXNPBPGRPQRV-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide?

The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide (CID 4005296) is 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide.

What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide?

The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide is CCc1ccc(-c2csc(NC(=O)C(Cc3ccccc3)N3C(=O)c4ccccc4C3=O)n2)cc1.

What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide?

The InChIKey is MHPXNPBPGRPQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-2-18-12-14-20(15-13-18)23-17-35-28(29-23)30-25(32)24(16-19-8-4-3-5-9-19)31-26(33)21-10-6-7-11-22(21)27(31)34/h3-15,17,24H,2,16H2,1H3,(H,29,30,32).

What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide?

2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide has a molecular weight of 481.58 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 4005296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).