2-methylpropyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C23H27N3O6S — CID 84572830

About 2-methylpropyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

2-methylpropyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 84572830) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-methylpropyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 84572830
• Molecular Formula: C23H27N3O6S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.16
• IUPAC Name: 2-methylpropyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: Cc1nc(NC(=O)COCC(C)(C)N2C(=O)c3ccccc3C2=O)sc1C(=O)OCC(C)C
• InChI: InChI=1S/C23H27N3O6S/c1-13(2)10-32-21(30)18-14(3)24-22(33-18)25-17(27)11-31-12-23(4,5)26-19(28)15-8-6-7-9-16(15)20(26)29/h6-9,13H,10-12H2,1-5H3,(H,24,25,27)
• InChIKey: LKUQJZJSEDVBIU-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 84572830) is 2-methylpropyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for 2-methylpropyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(NC(=O)COCC(C)(C)N2C(=O)c3ccccc3C2=O)sc1C(=O)OCC(C)C.

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

The InChIKey is LKUQJZJSEDVBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-13(2)10-32-21(30)18-14(3)24-22(33-18)25-17(27)11-31-12-23(4,5)26-19(28)15-8-6-7-9-16(15)20(26)29/h6-9,13H,10-12H2,1-5H3,(H,24,25,27).

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

2-methylpropyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 84572830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).