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

C26H31Cl2N5O5S — CID 67786947

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

methyl 4-[[2-butyl-5-[[1-(hydroxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;dihydrochloride (PubChem CID 67786947) has the molecular formula C26H31Cl2N5O5S and a molecular weight of 596.54 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[[1-(hydroxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;dihydrochloride.

Molecular Properties

• Compound Name: methyl 4-[[2-butyl-5-[[1-(hydroxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;dihydrochloride
• PubChem CID: 67786947
• Molecular Formula: C26H31Cl2N5O5S
• Molecular Weight: 596.54 g/mol
• Exact Mass: 595.14
• IUPAC Name: methyl 4-[[2-butyl-5-[[1-(hydroxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;dihydrochloride
• SMILES: CCCCc1ncc(C=C2C(=O)N(CO)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)OC)cc1.Cl.Cl
• InChI: InChI=1S/C26H29N5O5S.2ClH/c1-4-5-6-23-27-12-21(29(23)13-18-7-9-19(10-8-18)25(34)36-3)11-22-24(33)31(16-32)26(35)30(22)14-20-15-37-17(2)28-20;;/h7-12,15,32H,4-6,13-14,16H2,1-3H3;2*1H
• InChIKey: TWGJTLLZGCGQTP-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	4.42
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-[[2-butyl-5-[[1-(hydroxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;dihydrochloride?

The IUPAC name of methyl 4-[[2-butyl-5-[[1-(hydroxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;dihydrochloride (CID 67786947) is methyl 4-[[2-butyl-5-[[1-(hydroxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;dihydrochloride.

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

The canonical SMILES for methyl 4-[[2-butyl-5-[[1-(hydroxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;dihydrochloride is CCCCc1ncc(C=C2C(=O)N(CO)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)OC)cc1.Cl.Cl.

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

The InChIKey is TWGJTLLZGCGQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S.2ClH/c1-4-5-6-23-27-12-21(29(23)13-18-7-9-19(10-8-18)25(34)36-3)11-22-24(33)31(16-32)26(35)30(22)14-20-15-37-17(2)28-20;;/h7-12,15,32H,4-6,13-14,16H2,1-3H3;2*1H.

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

methyl 4-[[2-butyl-5-[[1-(hydroxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;dihydrochloride has a molecular weight of 596.54 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-butyl-5-[[1-(hydroxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;dihydrochloride is sourced from PubChem (CID 67786947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).