methyl 4-[[2-butyl-5-[(Z)-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxo-1-propylimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

C28H33N5O4S — CID 10369902

About methyl 4-[[2-butyl-5-[(Z)-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxo-1-propylimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[2-butyl-5-[(Z)-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxo-1-propylimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 10369902) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxo-1-propylimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-butyl-5-[(Z)-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxo-1-propylimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
• PubChem CID: 10369902
• Molecular Formula: C28H33N5O4S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.23
• IUPAC Name: methyl 4-[[2-butyl-5-[(Z)-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxo-1-propylimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
• SMILES: CCCCc1ncc(/C=C2/C(=O)N(CCC)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C28H33N5O4S/c1-5-7-8-25-29-15-23(32(25)16-20-9-11-21(12-10-20)27(35)37-4)14-24-26(34)31(13-6-2)28(36)33(24)17-22-18-38-19(3)30-22/h9-12,14-15,18H,5-8,13,16-17H2,1-4H3/b24-14-
• InChIKey: OOMNEZVAQYGZNO-OYKKKHCWSA-N
• XLogP: 5.04
• TPSA: 97.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	5.04
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-[(Z)-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxo-1-propylimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxo-1-propylimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 10369902) is methyl 4-[[2-butyl-5-[(Z)-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxo-1-propylimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

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

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

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

The InChIKey is OOMNEZVAQYGZNO-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-5-7-8-25-29-15-23(32(25)16-20-9-11-21(12-10-20)27(35)37-4)14-24-26(34)31(13-6-2)28(36)33(24)17-22-18-38-19(3)30-22/h9-12,14-15,18H,5-8,13,16-17H2,1-4H3/b24-14-.

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

methyl 4-[[2-butyl-5-[(Z)-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxo-1-propylimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 535.67 g/mol, XLogP of 5.04, 11 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-[(Z)-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxo-1-propylimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10369902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).