methyl 2-[[(2S)-2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(4-cyanophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate

C25H19N5O7S — CID 58615464

About methyl 2-[[(2S)-2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(4-cyanophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[(2S)-2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(4-cyanophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 58615464) has the molecular formula C25H19N5O7S and a molecular weight of 533.52 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(4-cyanophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(4-cyanophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 58615464
• Molecular Formula: C25H19N5O7S
• Molecular Weight: 533.52 g/mol
• Exact Mass: 533.10
• IUPAC Name: methyl 2-[[(2S)-2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(4-cyanophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(NC(=O)[C@H](Cc2ccc(C#N)cc2)N2C(=O)NC(c3ccc4c(c3)OCO4)C2=O)n1
• InChI: InChI=1S/C25H19N5O7S/c1-35-23(33)16-11-38-24(27-16)29-21(31)17(8-13-2-4-14(10-26)5-3-13)30-22(32)20(28-25(30)34)15-6-7-18-19(9-15)37-12-36-18/h2-7,9,11,17,20H,8,12H2,1H3,(H,28,34)(H,27,29,31)/t17-,20?/m0/s1
• InChIKey: BGIBMXWQWOJKAD-DIMJTDRSSA-N
• XLogP: 2.37
• TPSA: 159.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.52
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
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-[[(2S)-2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(4-cyanophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[[(2S)-2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(4-cyanophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate (CID 58615464) is methyl 2-[[(2S)-2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(4-cyanophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate.

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

The canonical SMILES for methyl 2-[[(2S)-2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(4-cyanophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(=O)[C@H](Cc2ccc(C#N)cc2)N2C(=O)NC(c3ccc4c(c3)OCO4)C2=O)n1.

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

The InChIKey is BGIBMXWQWOJKAD-DIMJTDRSSA-N. The full InChI is InChI=1S/C25H19N5O7S/c1-35-23(33)16-11-38-24(27-16)29-21(31)17(8-13-2-4-14(10-26)5-3-13)30-22(32)20(28-25(30)34)15-6-7-18-19(9-15)37-12-36-18/h2-7,9,11,17,20H,8,12H2,1H3,(H,28,34)(H,27,29,31)/t17-,20?/m0/s1.

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

methyl 2-[[(2S)-2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(4-cyanophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 533.52 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(4-cyanophenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58615464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).