ethyl 1-[[4-[2-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]phenyl]methyl]-5-methylsulfanyl-2-propylimidazole-4-carboxylate

C26H32N4O4S2 — CID 10482061

IUPACethyl 1-[[4-[2-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]phenyl]methyl]-5-methylsulfanyl-2-propylimidazole-4-carboxylate
SMILESCCCc1nc(C(=O)OCC)c(SC)n1Cc1ccc(-c2ccccc2S(=O)(=O)/N=C/N(C)C)cc1
InChIInChI=1S/C26H32N4O4S2/c1-6-10-23-28-24(26(31)34-7-2)25(35-5)30(23)17-19-13-15-20(16-14-19)21-11-8-9-12-22(21)36(32,33)27-18-29(3)4/h8-9,11-16,18H,6-7,10,17H2,1-5H3/b27-18+
InChIKeyYDKBFEKEJLROTR-OVVQPSECSA-N
MW528.70 g/mol
LogP4.73
Rot. Bonds11

About ethyl 1-[[4-[2-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]phenyl]methyl]-5-methylsulfanyl-2-propylimidazole-4-carboxylate

ethyl 1-[[4-[2-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]phenyl]methyl]-5-methylsulfanyl-2-propylimidazole-4-carboxylate (PubChem CID 10482061) has the molecular formula C26H32N4O4S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is ethyl 1-[[4-[2-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]phenyl]methyl]-5-methylsulfanyl-2-propylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[2-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]phenyl]methyl]-5-methylsulfanyl-2-propylimidazole-4-carboxylate
PubChem CID10482061
Molecular FormulaC26H32N4O4S2
Molecular Weight528.70 g/mol
Exact Mass528.19
IUPAC Nameethyl 1-[[4-[2-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]phenyl]methyl]-5-methylsulfanyl-2-propylimidazole-4-carboxylate
SMILESCCCc1nc(C(=O)OCC)c(SC)n1Cc1ccc(-c2ccccc2S(=O)(=O)/N=C/N(C)C)cc1
InChIInChI=1S/C26H32N4O4S2/c1-6-10-23-28-24(26(31)34-7-2)25(35-5)30(23)17-19-13-15-20(16-14-19)21-11-8-9-12-22(21)36(32,33)27-18-29(3)4/h8-9,11-16,18H,6-7,10,17H2,1-5H3/b27-18+
InChIKeyYDKBFEKEJLROTR-OVVQPSECSA-N
XLogP4.73
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 54.73
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'}

Analyze ethyl 1-[[4-[2-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]phenyl]methyl]-5-methylsulfanyl-2-propylimidazole-4-carboxylate with MolForge

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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
N'-[2-[4-[(4-chloro-5-formyl-2-phenylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide
CID 86757706
ethyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylate
CID 11799213
ethyl 2-butyl-3-[[3-[[3-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]methyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylate
CID 18520202
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11813838
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10348372
2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylsulfanylimidazol-1-yl]methyl]phenyl]benzenesulfonamide
CID 10095057
2-[2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazol-4-yl]prop-2-enoic acid
CID 139747846
ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10099246
2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid
CID 86754743
2-[4-[(5-ethoxycarbonyl-2-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10572599
1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
CID 70051902

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[2-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]phenyl]methyl]-5-methylsulfanyl-2-propylimidazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-[2-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]phenyl]methyl]-5-methylsulfanyl-2-propylimidazole-4-carboxylate (CID 10482061) is ethyl 1-[[4-[2-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]phenyl]methyl]-5-methylsulfanyl-2-propylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[2-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]phenyl]methyl]-5-methylsulfanyl-2-propylimidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-[2-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]phenyl]methyl]-5-methylsulfanyl-2-propylimidazole-4-carboxylate is CCCc1nc(C(=O)OCC)c(SC)n1Cc1ccc(-c2ccccc2S(=O)(=O)/N=C/N(C)C)cc1.
What is the InChIKey of ethyl 1-[[4-[2-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]phenyl]methyl]-5-methylsulfanyl-2-propylimidazole-4-carboxylate?
The InChIKey is YDKBFEKEJLROTR-OVVQPSECSA-N. The full InChI is InChI=1S/C26H32N4O4S2/c1-6-10-23-28-24(26(31)34-7-2)25(35-5)30(23)17-19-13-15-20(16-14-19)21-11-8-9-12-22(21)36(32,33)27-18-29(3)4/h8-9,11-16,18H,6-7,10,17H2,1-5H3/b27-18+.
What are the key properties of ethyl 1-[[4-[2-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]phenyl]methyl]-5-methylsulfanyl-2-propylimidazole-4-carboxylate?
ethyl 1-[[4-[2-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]phenyl]methyl]-5-methylsulfanyl-2-propylimidazole-4-carboxylate has a molecular weight of 528.70 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[2-[(E)-dimethylaminomethylideneamino]sulfonylphenyl]phenyl]methyl]-5-methylsulfanyl-2-propylimidazole-4-carboxylate is sourced from PubChem (CID 10482061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).