ethyl 2-[benzyl-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C26H23N3O7S — CID 2390390

About ethyl 2-[benzyl-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2390390) has the molecular formula C26H23N3O7S and a molecular weight of 521.55 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[benzyl-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 2390390
• Molecular Formula: C26H23N3O7S
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.13
• IUPAC Name: ethyl 2-[benzyl-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)nc1C
• InChI: InChI=1S/C26H23N3O7S/c1-3-35-25(34)22-16(2)27-26(37-22)28(13-17-9-5-4-6-10-17)20(30)15-36-21(31)14-29-23(32)18-11-7-8-12-19(18)24(29)33/h4-12H,3,13-15H2,1-2H3
• InChIKey: RXEPSYRHFBIBTK-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 123.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[benzyl-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 2390390) is ethyl 2-[benzyl-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[benzyl-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[benzyl-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)nc1C.

What is the InChIKey of ethyl 2-[benzyl-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is RXEPSYRHFBIBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O7S/c1-3-35-25(34)22-16(2)27-26(37-22)28(13-17-9-5-4-6-10-17)20(30)15-36-21(31)14-29-23(32)18-11-7-8-12-19(18)24(29)33/h4-12H,3,13-15H2,1-2H3.

What are the key properties of ethyl 2-[benzyl-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[benzyl-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 521.55 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[benzyl-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2390390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).