methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate

C29H24N4O5S — CID 72995078

About methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 72995078) has the molecular formula C29H24N4O5S and a molecular weight of 540.60 g/mol. Its IUPAC name is methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 72995078
• Molecular Formula: C29H24N4O5S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.15
• IUPAC Name: methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(NC(=O)C(Cc2ccc(-c3ccccc3)cc2)N2C(=O)NC(c3ccccc3)C2=O)n1
• InChI: InChI=1S/C29H24N4O5S/c1-38-27(36)22-17-39-28(30-22)32-25(34)23(16-18-12-14-20(15-13-18)19-8-4-2-5-9-19)33-26(35)24(31-29(33)37)21-10-6-3-7-11-21/h2-15,17,23-24H,16H2,1H3,(H,31,37)(H,30,32,34)
• InChIKey: WDRZISWDNUUFLG-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate (CID 72995078) is methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(=O)C(Cc2ccc(-c3ccccc3)cc2)N2C(=O)NC(c3ccccc3)C2=O)n1.

What is the InChIKey of methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is WDRZISWDNUUFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O5S/c1-38-27(36)22-17-39-28(30-22)32-25(34)23(16-18-12-14-20(15-13-18)19-8-4-2-5-9-19)33-26(35)24(31-29(33)37)21-10-6-3-7-11-21/h2-15,17,23-24H,16H2,1H3,(H,31,37)(H,30,32,34).

What are the key properties of methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate?

methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 540.60 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 72995078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).