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

C19H14Cl4N2O2S2 — CID 21421028

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

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

[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(2,4-dichlorophenyl)methoxysulfanyl]methanone (PubChem CID 21421028) 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-[(2,4-dichlorophenyl)methoxysulfanyl]methanone.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(2,4-dichlorophenyl)methoxysulfanyl]methanone
PubChem CID21421028
Molecular FormulaC19H14Cl4N2O2S2
Molecular Weight508.28 g/mol
Exact Mass505.93
IUPAC Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(2,4-dichlorophenyl)methoxysulfanyl]methanone
SMILESO=C(SOCc1ccc(Cl)cc1Cl)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl4N2O2S2/c20-13-2-1-12(16(22)7-13)10-27-29-19(26)28-18(9-25-6-5-24-11-25)15-4-3-14(21)8-17(15)23/h1-8,11,18H,9-10H2
InChIKeyIGXJDZNNUDVPNB-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-[(3,4-dichlorophenyl)methoxysulfanyl]methanone
CID 21420968
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone
CID 21421010
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;rhodium
CID 142358126
tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid)
CID 173294934
S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid
CID 90672791
1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole
CID 21402168
1-[2-(2,4-dichlorophenyl)-2-propylsulfanylethyl]imidazole
CID 21402411
[1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone
CID 21420967
(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401
O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate
CID 54353590
bis(1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole);nitric acid
CID 135290396
S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate
CID 21422308

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(2,4-dichlorophenyl)methoxysulfanyl]methanone?
The IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(2,4-dichlorophenyl)methoxysulfanyl]methanone (CID 21421028) is [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(2,4-dichlorophenyl)methoxysulfanyl]methanone.
What is the SMILES notation for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(2,4-dichlorophenyl)methoxysulfanyl]methanone?
The canonical SMILES for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(2,4-dichlorophenyl)methoxysulfanyl]methanone is O=C(SOCc1ccc(Cl)cc1Cl)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(2,4-dichlorophenyl)methoxysulfanyl]methanone?
The InChIKey is IGXJDZNNUDVPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl4N2O2S2/c20-13-2-1-12(16(22)7-13)10-27-29-19(26)28-18(9-25-6-5-24-11-25)15-4-3-14(21)8-17(15)23/h1-8,11,18H,9-10H2.
What are the key properties of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(2,4-dichlorophenyl)methoxysulfanyl]methanone?
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(2,4-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-[(2,4-dichlorophenyl)methoxysulfanyl]methanone is sourced from PubChem (CID 21421028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).