methyl 2-[[2-[4-[4-(2,3-dihydroxypropoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate

C26H26N4O8S — CID 76839207

About methyl 2-[[2-[4-[4-(2,3-dihydroxypropoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[2-[4-[4-(2,3-dihydroxypropoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 76839207) has the molecular formula C26H26N4O8S and a molecular weight of 554.58 g/mol. Its IUPAC name is methyl 2-[[2-[4-[4-(2,3-dihydroxypropoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[4-[4-(2,3-dihydroxypropoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 76839207
• Molecular Formula: C26H26N4O8S
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.15
• IUPAC Name: methyl 2-[[2-[4-[4-(2,3-dihydroxypropoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(NC(=O)C(Cc2ccccc2)N2C(=O)NC(c3ccc(OCC(O)CO)cc3)C2=O)n1
• InChI: InChI=1S/C26H26N4O8S/c1-37-24(35)19-14-39-25(27-19)29-22(33)20(11-15-5-3-2-4-6-15)30-23(34)21(28-26(30)36)16-7-9-18(10-8-16)38-13-17(32)12-31/h2-10,14,17,20-21,31-32H,11-13H2,1H3,(H,28,36)(H,27,29,33)
• InChIKey: HDQFEEHWYMYGFV-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 167.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	4
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-[4-(2,3-dihydroxypropoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[[2-[4-[4-(2,3-dihydroxypropoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate (CID 76839207) is methyl 2-[[2-[4-[4-(2,3-dihydroxypropoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[4-[4-(2,3-dihydroxypropoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(=O)C(Cc2ccccc2)N2C(=O)NC(c3ccc(OCC(O)CO)cc3)C2=O)n1.

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

The InChIKey is HDQFEEHWYMYGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O8S/c1-37-24(35)19-14-39-25(27-19)29-22(33)20(11-15-5-3-2-4-6-15)30-23(34)21(28-26(30)36)16-7-9-18(10-8-16)38-13-17(32)12-31/h2-10,14,17,20-21,31-32H,11-13H2,1H3,(H,28,36)(H,27,29,33).

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

methyl 2-[[2-[4-[4-(2,3-dihydroxypropoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 554.58 g/mol, XLogP of 1.50, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[4-[4-(2,3-dihydroxypropoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 76839207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).