ethyl 2-butyl-3-[[3-[[3-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]methyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate

C28H36N4O4S2 — CID 18520202

IUPACethyl 2-butyl-3-[[3-[[3-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]methyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
SMILESCCCCc1nc(SC)c(C(=O)OCC)n1Cc1cccc(Cc2cccc(S(=O)(=O)/N=C/N(C)C)c2)c1
InChIInChI=1S/C28H36N4O4S2/c1-6-8-15-25-30-27(37-5)26(28(33)36-7-2)32(25)19-23-13-9-11-21(17-23)16-22-12-10-14-24(18-22)38(34,35)29-20-31(3)4/h9-14,17-18,20H,6-8,15-16,19H2,1-5H3/b29-20+
InChIKeyHNDWGYDGWYTGMA-ZTKZIYFRSA-N
MW556.75 g/mol
LogP5.04
Rot. Bonds13

About ethyl 2-butyl-3-[[3-[[3-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]methyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate

ethyl 2-butyl-3-[[3-[[3-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]methyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate (PubChem CID 18520202) has the molecular formula C28H36N4O4S2 and a molecular weight of 556.75 g/mol. Its IUPAC name is ethyl 2-butyl-3-[[3-[[3-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]methyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-3-[[3-[[3-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]methyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
PubChem CID18520202
Molecular FormulaC28H36N4O4S2
Molecular Weight556.75 g/mol
Exact Mass556.22
IUPAC Nameethyl 2-butyl-3-[[3-[[3-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]methyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
SMILESCCCCc1nc(SC)c(C(=O)OCC)n1Cc1cccc(Cc2cccc(S(=O)(=O)/N=C/N(C)C)c2)c1
InChIInChI=1S/C28H36N4O4S2/c1-6-8-15-25-30-27(37-5)26(28(33)36-7-2)32(25)19-23-13-9-11-21(17-23)16-22-12-10-14-24(18-22)38(34,35)29-20-31(3)4/h9-14,17-18,20H,6-8,15-16,19H2,1-5H3/b29-20+
InChIKeyHNDWGYDGWYTGMA-ZTKZIYFRSA-N
XLogP5.04
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-butyl-3-[[4-[5-[(E)-dimethylaminomethylideneamino]sulfonyl-2-methylphenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
CID 18400085
ethyl 2-butyl-3-[[3-[3-(cyanosulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
CID 15411164
ethyl 2-butyl-5-methylsulfanyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole-4-carboxylate
CID 18400069
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11813838
ethyl 1-[[4-[2-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]phenyl]methyl]-5-methylsulfanyl-2-propylimidazole-4-carboxylate
CID 10482061
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10348372
ethyl 2-butyl-3-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
CID 18987813
3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid
CID 18987819
2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid
CID 67710440
2-[2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazol-4-yl]prop-2-enoic acid
CID 139747846
2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid
CID 86754743
2-[4-[[2-butyl-5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 10552093

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-3-[[3-[[3-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]methyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-butyl-3-[[3-[[3-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]methyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate (CID 18520202) is ethyl 2-butyl-3-[[3-[[3-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]methyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-butyl-3-[[3-[[3-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]methyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-butyl-3-[[3-[[3-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]methyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate is CCCCc1nc(SC)c(C(=O)OCC)n1Cc1cccc(Cc2cccc(S(=O)(=O)/N=C/N(C)C)c2)c1.
What is the InChIKey of ethyl 2-butyl-3-[[3-[[3-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]methyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate?
The InChIKey is HNDWGYDGWYTGMA-ZTKZIYFRSA-N. The full InChI is InChI=1S/C28H36N4O4S2/c1-6-8-15-25-30-27(37-5)26(28(33)36-7-2)32(25)19-23-13-9-11-21(17-23)16-22-12-10-14-24(18-22)38(34,35)29-20-31(3)4/h9-14,17-18,20H,6-8,15-16,19H2,1-5H3/b29-20+.
What are the key properties of ethyl 2-butyl-3-[[3-[[3-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]methyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate?
ethyl 2-butyl-3-[[3-[[3-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]methyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate has a molecular weight of 556.75 g/mol, XLogP of 5.04, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-3-[[3-[[3-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]methyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 18520202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).