methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate

C24H21N5O7S — CID 72992373

About methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 72992373) has the molecular formula C24H21N5O7S and a molecular weight of 523.53 g/mol. Its IUPAC name is methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 72992373
• Molecular Formula: C24H21N5O7S
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.12
• IUPAC Name: methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(NC(=O)C(Cc2cccnc2)N2C(=O)NC(c3ccc4c(c3)OCCO4)C2=O)n1
• InChI: InChI=1S/C24H21N5O7S/c1-34-22(32)15-12-37-23(26-15)28-20(30)16(9-13-3-2-6-25-11-13)29-21(31)19(27-24(29)33)14-4-5-17-18(10-14)36-8-7-35-17/h2-6,10-12,16,19H,7-9H2,1H3,(H,27,33)(H,26,28,30)
• InChIKey: XHGAPZIRSCYQFS-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 149.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate (CID 72992373) is methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(=O)C(Cc2cccnc2)N2C(=O)NC(c3ccc4c(c3)OCCO4)C2=O)n1.

What is the InChIKey of methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is XHGAPZIRSCYQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O7S/c1-34-22(32)15-12-37-23(26-15)28-20(30)16(9-13-3-2-6-25-11-13)29-21(31)19(27-24(29)33)14-4-5-17-18(10-14)36-8-7-35-17/h2-6,10-12,16,19H,7-9H2,1H3,(H,27,33)(H,26,28,30).

What are the key properties of methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate?

methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 523.53 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 72992373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).