(E)-4-[1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethylsulfanyl]ethyl]imidazol-2-yl]oxy-4-oxobut-2-enoic acid

C23H18Cl4N2O4S2 — CID 88745694

IUPAC(E)-4-[1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethylsulfanyl]ethyl]imidazol-2-yl]oxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Oc1nccn1CC(SCSCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H18Cl4N2O4S2/c24-15-2-1-14(18(26)9-15)12-34-13-35-20(17-4-3-16(25)10-19(17)27)11-29-8-7-28-23(29)33-22(32)6-5-21(30)31/h1-10,20H,11-13H2,(H,30,31)/b6-5+
InChIKeyJELPNCKSEXVMOI-AATRIKPKSA-N
MW592.35 g/mol
LogP7.41
Rot. Bonds11

About (E)-4-[1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethylsulfanyl]ethyl]imidazol-2-yl]oxy-4-oxobut-2-enoic acid

(E)-4-[1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethylsulfanyl]ethyl]imidazol-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 88745694) has the molecular formula C23H18Cl4N2O4S2 and a molecular weight of 592.35 g/mol. Its IUPAC name is (E)-4-[1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethylsulfanyl]ethyl]imidazol-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethylsulfanyl]ethyl]imidazol-2-yl]oxy-4-oxobut-2-enoic acid
PubChem CID88745694
Molecular FormulaC23H18Cl4N2O4S2
Molecular Weight592.35 g/mol
Exact Mass589.95
IUPAC Name(E)-4-[1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethylsulfanyl]ethyl]imidazol-2-yl]oxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Oc1nccn1CC(SCSCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H18Cl4N2O4S2/c24-15-2-1-14(18(26)9-15)12-34-13-35-20(17-4-3-16(25)10-19(17)27)11-29-8-7-28-23(29)33-22(32)6-5-21(30)31/h1-10,20H,11-13H2,(H,30,31)/b6-5+
InChIKeyJELPNCKSEXVMOI-AATRIKPKSA-N
XLogP7.41
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.35
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

O-benzyl [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate;oxalic acid
CID 12460803
S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (E)-3-phenylprop-2-enethioate;nitric acid
CID 12460821
[1-(2,4-Dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-phenylsulfanylmethanone;nitric acid
CID 12460832
S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid
CID 90672791
Butyl [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate;nitric acid
CID 90672792
Tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone;nitric acid
CID 90672793
S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (E)-3-phenylprop-2-enethioate
CID 12460820
Butyl [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate
CID 12460828
[1-(2,4-Dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(4-fluorophenyl)methylsulfanyl]methanone
CID 21422356
[1-(2,4-Dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-phenylsulfanylmethanone
CID 12460831
Tert-butylsulfanyl-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanone
CID 90672794
1-[2-[(4-Chlorophenyl)methylsulfanylmethylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 12806891

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethylsulfanyl]ethyl]imidazol-2-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethylsulfanyl]ethyl]imidazol-2-yl]oxy-4-oxobut-2-enoic acid (CID 88745694) is (E)-4-[1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethylsulfanyl]ethyl]imidazol-2-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethylsulfanyl]ethyl]imidazol-2-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethylsulfanyl]ethyl]imidazol-2-yl]oxy-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Oc1nccn1CC(SCSCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-4-[1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethylsulfanyl]ethyl]imidazol-2-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is JELPNCKSEXVMOI-AATRIKPKSA-N. The full InChI is InChI=1S/C23H18Cl4N2O4S2/c24-15-2-1-14(18(26)9-15)12-34-13-35-20(17-4-3-16(25)10-19(17)27)11-29-8-7-28-23(29)33-22(32)6-5-21(30)31/h1-10,20H,11-13H2,(H,30,31)/b6-5+.
What are the key properties of (E)-4-[1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethylsulfanyl]ethyl]imidazol-2-yl]oxy-4-oxobut-2-enoic acid?
(E)-4-[1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethylsulfanyl]ethyl]imidazol-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 592.35 g/mol, XLogP of 7.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethylsulfanyl]ethyl]imidazol-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 88745694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).