2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid

C24H27N3O4S2 — CID 86754743

IUPAC2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1c(SC)nc(CCCC)n1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C24H27N3O4S2/c1-4-5-10-21-26-23(32-3)22(16(2)24(28)29)27(21)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)33(25,30)31/h6-9,11-14H,2,4-5,10,15H2,1,3H3,(H,28,29)(H2,25,30,31)
InChIKeyWNLHEXFPXUHVFT-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.41
Rot. Bonds10

About 2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid

2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid (PubChem CID 86754743) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid
PubChem CID86754743
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC Name2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1c(SC)nc(CCCC)n1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C24H27N3O4S2/c1-4-5-10-21-26-23(32-3)22(16(2)24(28)29)27(21)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)33(25,30)31/h6-9,11-14H,2,4-5,10,15H2,1,3H3,(H,28,29)(H2,25,30,31)
InChIKeyWNLHEXFPXUHVFT-UHFFFAOYSA-N
XLogP4.41
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazol-4-yl]prop-2-enoic acid
CID 139747846
2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylsulfanylimidazol-1-yl]methyl]phenyl]benzenesulfonamide
CID 10095057
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11813838
1-[2-[4-[(5-acetyl-2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 67559771
dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11585346
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10348372
methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate
CID 10483924
2-butyl-5-phenylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10461320
5-benzylsulfanyl-2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 21479010
3-[(4-boronophenyl)methyl]-2-butyl-5-methylsulfanylimidazole-4-carboxylic acid
CID 18987819
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 44570214

Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid?
The IUPAC name of 2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid (CID 86754743) is 2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid is C=C(C(=O)O)c1c(SC)nc(CCCC)n1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1.
What is the InChIKey of 2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid?
The InChIKey is WNLHEXFPXUHVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-4-5-10-21-26-23(32-3)22(16(2)24(28)29)27(21)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)33(25,30)31/h6-9,11-14H,2,4-5,10,15H2,1,3H3,(H,28,29)(H2,25,30,31).
What are the key properties of 2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid?
2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid has a molecular weight of 485.63 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 86754743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).