methyl 2-[[(2S)-4-methyl-2-[(4S)-4-(3-methylphenyl)-2,5-dioxoimidazolidin-1-yl]pentanoyl]amino]-1,3-thiazole-4-carboxylate

C21H24N4O5S — CID 143200070

About methyl 2-[[(2S)-4-methyl-2-[(4S)-4-(3-methylphenyl)-2,5-dioxoimidazolidin-1-yl]pentanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[(2S)-4-methyl-2-[(4S)-4-(3-methylphenyl)-2,5-dioxoimidazolidin-1-yl]pentanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 143200070) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is methyl 2-[[(2S)-4-methyl-2-[(4S)-4-(3-methylphenyl)-2,5-dioxoimidazolidin-1-yl]pentanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-4-methyl-2-[(4S)-4-(3-methylphenyl)-2,5-dioxoimidazolidin-1-yl]pentanoyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 143200070
• Molecular Formula: C21H24N4O5S
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.15
• IUPAC Name: methyl 2-[[(2S)-4-methyl-2-[(4S)-4-(3-methylphenyl)-2,5-dioxoimidazolidin-1-yl]pentanoyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(NC(=O)[C@H](CC(C)C)N2C(=O)N[C@@H](c3cccc(C)c3)C2=O)n1
• InChI: InChI=1S/C21H24N4O5S/c1-11(2)8-15(17(26)24-20-22-14(10-31-20)19(28)30-4)25-18(27)16(23-21(25)29)13-7-5-6-12(3)9-13/h5-7,9-11,15-16H,8H2,1-4H3,(H,23,29)(H,22,24,26)/t15-,16-/m0/s1
• InChIKey: GFODPGHMGJZMJT-HOTGVXAUSA-N
• XLogP: 2.88
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	2.88
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-[[(2S)-4-methyl-2-[(4S)-4-(3-methylphenyl)-2,5-dioxoimidazolidin-1-yl]pentanoyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[[(2S)-4-methyl-2-[(4S)-4-(3-methylphenyl)-2,5-dioxoimidazolidin-1-yl]pentanoyl]amino]-1,3-thiazole-4-carboxylate (CID 143200070) is methyl 2-[[(2S)-4-methyl-2-[(4S)-4-(3-methylphenyl)-2,5-dioxoimidazolidin-1-yl]pentanoyl]amino]-1,3-thiazole-4-carboxylate.

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

The canonical SMILES for methyl 2-[[(2S)-4-methyl-2-[(4S)-4-(3-methylphenyl)-2,5-dioxoimidazolidin-1-yl]pentanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(=O)[C@H](CC(C)C)N2C(=O)N[C@@H](c3cccc(C)c3)C2=O)n1.

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

The InChIKey is GFODPGHMGJZMJT-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-11(2)8-15(17(26)24-20-22-14(10-31-20)19(28)30-4)25-18(27)16(23-21(25)29)13-7-5-6-12(3)9-13/h5-7,9-11,15-16H,8H2,1-4H3,(H,23,29)(H,22,24,26)/t15-,16-/m0/s1.

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

methyl 2-[[(2S)-4-methyl-2-[(4S)-4-(3-methylphenyl)-2,5-dioxoimidazolidin-1-yl]pentanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-4-methyl-2-[(4S)-4-(3-methylphenyl)-2,5-dioxoimidazolidin-1-yl]pentanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 143200070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).