methyl 2-[[(2S)-2-[(4R)-4-(3-fluoro-4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate

C24H21FN4O6S — CID 11504453

About methyl 2-[[(2S)-2-[(4R)-4-(3-fluoro-4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[(2S)-2-[(4R)-4-(3-fluoro-4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 11504453) has the molecular formula C24H21FN4O6S and a molecular weight of 512.52 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[(4R)-4-(3-fluoro-4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-2-[(4R)-4-(3-fluoro-4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 11504453
• Molecular Formula: C24H21FN4O6S
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.12
• IUPAC Name: methyl 2-[[(2S)-2-[(4R)-4-(3-fluoro-4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)N[C@H](c3ccc(OC)c(F)c3)C2=O)n1
• InChI: InChI=1S/C24H21FN4O6S/c1-34-18-9-8-14(11-15(18)25)19-21(31)29(24(33)27-19)17(10-13-6-4-3-5-7-13)20(30)28-23-26-16(12-36-23)22(32)35-2/h3-9,11-12,17,19H,10H2,1-2H3,(H,27,33)(H,26,28,30)/t17-,19+/m0/s1
• InChIKey: MABKHJNDLLSEOC-PKOBYXMFSA-N
• XLogP: 2.92
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[(4R)-4-(3-fluoro-4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[[(2S)-2-[(4R)-4-(3-fluoro-4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate (CID 11504453) is methyl 2-[[(2S)-2-[(4R)-4-(3-fluoro-4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate.

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

The canonical SMILES for methyl 2-[[(2S)-2-[(4R)-4-(3-fluoro-4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)N[C@H](c3ccc(OC)c(F)c3)C2=O)n1.

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

The InChIKey is MABKHJNDLLSEOC-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H21FN4O6S/c1-34-18-9-8-14(11-15(18)25)19-21(31)29(24(33)27-19)17(10-13-6-4-3-5-7-13)20(30)28-23-26-16(12-36-23)22(32)35-2/h3-9,11-12,17,19H,10H2,1-2H3,(H,27,33)(H,26,28,30)/t17-,19+/m0/s1.

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

methyl 2-[[(2S)-2-[(4R)-4-(3-fluoro-4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 512.52 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-2-[(4R)-4-(3-fluoro-4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11504453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).