methyl 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-cyclopropylpropanoyl]amino]-1,3-thiazole-4-carboxylate

C21H20N4O7S — CID 72992120

About methyl 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-cyclopropylpropanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-cyclopropylpropanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 72992120) has the molecular formula C21H20N4O7S and a molecular weight of 472.48 g/mol. Its IUPAC name is methyl 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-cyclopropylpropanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-cyclopropylpropanoyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 72992120
• Molecular Formula: C21H20N4O7S
• Molecular Weight: 472.48 g/mol
• Exact Mass: 472.11
• IUPAC Name: methyl 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-cyclopropylpropanoyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(NC(=O)C(CC2CC2)N2C(=O)NC(c3ccc4c(c3)OCO4)C2=O)n1
• InChI: InChI=1S/C21H20N4O7S/c1-30-19(28)12-8-33-20(22-12)24-17(26)13(6-10-2-3-10)25-18(27)16(23-21(25)29)11-4-5-14-15(7-11)32-9-31-14/h4-5,7-8,10,13,16H,2-3,6,9H2,1H3,(H,23,29)(H,22,24,26)
• InChIKey: WOMALLXKURWGSM-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 136.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.48
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-cyclopropylpropanoyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-cyclopropylpropanoyl]amino]-1,3-thiazole-4-carboxylate (CID 72992120) is methyl 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-cyclopropylpropanoyl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-cyclopropylpropanoyl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-cyclopropylpropanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(=O)C(CC2CC2)N2C(=O)NC(c3ccc4c(c3)OCO4)C2=O)n1.

What is the InChIKey of methyl 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-cyclopropylpropanoyl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is WOMALLXKURWGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7S/c1-30-19(28)12-8-33-20(22-12)24-17(26)13(6-10-2-3-10)25-18(27)16(23-21(25)29)11-4-5-14-15(7-11)32-9-31-14/h4-5,7-8,10,13,16H,2-3,6,9H2,1H3,(H,23,29)(H,22,24,26).

What are the key properties of methyl 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-cyclopropylpropanoyl]amino]-1,3-thiazole-4-carboxylate?

methyl 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-cyclopropylpropanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 472.48 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-cyclopropylpropanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 72992120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).