ethyl 2-[3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C20H22N4O5S — CID 91639054

About ethyl 2-[3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 91639054) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is ethyl 2-[3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 91639054
• Molecular Formula: C20H22N4O5S
• Molecular Weight: 430.49 g/mol
• Exact Mass: 430.13
• IUPAC Name: ethyl 2-[3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)nc1C
• InChI: InChI=1S/C20H22N4O5S/c1-3-29-18(27)16-12(2)21-19(30-16)23-15(25)10-9-14-17(26)24(20(28)22-14)11-13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3,(H,22,28)(H,21,23,25)/t14-/m0/s1
• InChIKey: ODDQKIQNANOGCV-AWEZNQCLSA-N
• XLogP: 2.47
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.49
LogP ≤ 5	2.47
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 ethyl 2-[3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 91639054) is ethyl 2-[3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)nc1C.

What is the InChIKey of ethyl 2-[3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is ODDQKIQNANOGCV-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-3-29-18(27)16-12(2)21-19(30-16)23-15(25)10-9-14-17(26)24(20(28)22-14)11-13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3,(H,22,28)(H,21,23,25)/t14-/m0/s1.

What are the key properties of ethyl 2-[3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 430.49 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 91639054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).