[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone

C19H14Cl4N2O2S2 — CID 21420968

IUPAC[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone
SMILESO=C(SOCc1ccc(Cl)c(Cl)c1)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl4N2O2S2/c20-13-2-3-14(16(22)8-13)18(9-25-6-5-24-11-25)28-19(26)29-27-10-12-1-4-15(21)17(23)7-12/h1-8,11,18H,9-10H2
InChIKeyBLKOJHWTLKSFOG-UHFFFAOYSA-N
MW508.28 g/mol
LogP7.96
Rot. Bonds7

About [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone

[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone (PubChem CID 21420968) has the molecular formula C19H14Cl4N2O2S2 and a molecular weight of 508.28 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone
PubChem CID21420968
Molecular FormulaC19H14Cl4N2O2S2
Molecular Weight508.28 g/mol
Exact Mass505.93
IUPAC Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone
SMILESO=C(SOCc1ccc(Cl)c(Cl)c1)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl4N2O2S2/c20-13-2-3-14(16(22)8-13)18(9-25-6-5-24-11-25)28-19(26)29-27-10-12-1-4-15(21)17(23)7-12/h1-8,11,18H,9-10H2
InChIKeyBLKOJHWTLKSFOG-UHFFFAOYSA-N
XLogP7.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.28
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(2,4-dichlorophenyl)methoxysulfanyl]methanone
CID 21421028
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone
CID 21421010
[1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone
CID 21420967
bis(1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole);nitric acid
CID 135290396
S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid
CID 90672791
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate
CID 21422347
1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole
CID 21402168
1-[2-(2,4-dichlorophenyl)-2-propylsulfanylethyl]imidazole
CID 21402411
4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid
CID 167507029
(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401
S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate
CID 21422308
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole
CID 159216337

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone?
The IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone (CID 21420968) is [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone.
What is the SMILES notation for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone?
The canonical SMILES for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone is O=C(SOCc1ccc(Cl)c(Cl)c1)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone?
The InChIKey is BLKOJHWTLKSFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl4N2O2S2/c20-13-2-3-14(16(22)8-13)18(9-25-6-5-24-11-25)28-19(26)29-27-10-12-1-4-15(21)17(23)7-12/h1-8,11,18H,9-10H2.
What are the key properties of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone?
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone has a molecular weight of 508.28 g/mol, XLogP of 7.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone is sourced from PubChem (CID 21420968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).