methyl 4-[[2-butyl-5-[(E)-[3-butyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

C29H35N5O4S — CID 67786571

About methyl 4-[[2-butyl-5-[(E)-[3-butyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[2-butyl-5-[(E)-[3-butyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 67786571) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(E)-[3-butyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-butyl-5-[(E)-[3-butyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
• PubChem CID: 67786571
• Molecular Formula: C29H35N5O4S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.24
• IUPAC Name: methyl 4-[[2-butyl-5-[(E)-[3-butyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
• SMILES: CCCCc1ncc(/C=C2\C(=O)N(Cc3csc(C)n3)C(=O)N2CCCC)n1Cc1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C29H35N5O4S/c1-5-7-9-26-30-16-24(33(26)17-21-10-12-22(13-11-21)28(36)38-4)15-25-27(35)34(18-23-19-39-20(3)31-23)29(37)32(25)14-8-6-2/h10-13,15-16,19H,5-9,14,17-18H2,1-4H3/b25-15+
• InChIKey: YTRCXAATSNSACA-MFKUBSTISA-N
• XLogP: 5.43
• TPSA: 97.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[2-butyl-5-[(E)-[3-butyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[2-butyl-5-[(E)-[3-butyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 67786571) is methyl 4-[[2-butyl-5-[(E)-[3-butyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[2-butyl-5-[(E)-[3-butyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2\C(=O)N(Cc3csc(C)n3)C(=O)N2CCCC)n1Cc1ccc(C(=O)OC)cc1.

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

The InChIKey is YTRCXAATSNSACA-MFKUBSTISA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-5-7-9-26-30-16-24(33(26)17-21-10-12-22(13-11-21)28(36)38-4)15-25-27(35)34(18-23-19-39-20(3)31-23)29(37)32(25)14-8-6-2/h10-13,15-16,19H,5-9,14,17-18H2,1-4H3/b25-15+.

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

methyl 4-[[2-butyl-5-[(E)-[3-butyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 549.70 g/mol, XLogP of 5.43, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-butyl-5-[(E)-[3-butyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 67786571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).