methyl 4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoate

C28H34N6O4S — CID 10325267

About methyl 4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoate

methyl 4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoate (PubChem CID 10325267) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is methyl 4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoate
• PubChem CID: 10325267
• Molecular Formula: C28H34N6O4S
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.24
• IUPAC Name: methyl 4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoate
• SMILES: CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2csc(N)n2)n1Cc1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C28H34N6O4S/c1-4-6-8-24-30-15-22(33(24)16-19-9-11-20(12-10-19)26(36)38-3)14-23-25(35)32(13-7-5-2)28(37)34(23)17-21-18-39-27(29)31-21/h9-12,14-15,18H,4-8,13,16-17H2,1-3H3,(H2,29,31)/b23-14-
• InChIKey: PFROVIOWLWMKBF-UCQKPKSFSA-N
• XLogP: 4.70
• TPSA: 123.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoate (CID 10325267) is methyl 4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2csc(N)n2)n1Cc1ccc(C(=O)OC)cc1.

What is the InChIKey of methyl 4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoate?

The InChIKey is PFROVIOWLWMKBF-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-4-6-8-24-30-15-22(33(24)16-19-9-11-20(12-10-19)26(36)38-3)14-23-25(35)32(13-7-5-2)28(37)34(23)17-21-18-39-27(29)31-21/h9-12,14-15,18H,4-8,13,16-17H2,1-3H3,(H2,29,31)/b23-14-.

What are the key properties of methyl 4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoate?

methyl 4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoate has a molecular weight of 550.69 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10325267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).