5-chloro-2-[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenoxy]ethylsulfanyl]pyridine

C18H14Cl3N3OS — CID 54056354

IUPAC5-chloro-2-[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenoxy]ethylsulfanyl]pyridine
SMILESClc1ccc(SCCOC(=Cn2ccnc2)c2ccc(Cl)cc2Cl)nc1
InChIInChI=1S/C18H14Cl3N3OS/c19-13-1-3-15(16(21)9-13)17(11-24-6-5-22-12-24)25-7-8-26-18-4-2-14(20)10-23-18/h1-6,9-12H,7-8H2
InChIKeyLWNRXWBLGYOTOM-UHFFFAOYSA-N
MW426.76 g/mol
LogP6.00
Rot. Bonds7

About 5-chloro-2-[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenoxy]ethylsulfanyl]pyridine

5-chloro-2-[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenoxy]ethylsulfanyl]pyridine (PubChem CID 54056354) has the molecular formula C18H14Cl3N3OS and a molecular weight of 426.76 g/mol. Its IUPAC name is 5-chloro-2-[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenoxy]ethylsulfanyl]pyridine.

Molecular Properties

Compound Name5-chloro-2-[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenoxy]ethylsulfanyl]pyridine
PubChem CID54056354
Molecular FormulaC18H14Cl3N3OS
Molecular Weight426.76 g/mol
Exact Mass424.99
IUPAC Name5-chloro-2-[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenoxy]ethylsulfanyl]pyridine
SMILESClc1ccc(SCCOC(=Cn2ccnc2)c2ccc(Cl)cc2Cl)nc1
InChIInChI=1S/C18H14Cl3N3OS/c19-13-1-3-15(16(21)9-13)17(11-24-6-5-22-12-24)25-7-8-26-18-4-2-14(20)10-23-18/h1-6,9-12H,7-8H2
InChIKeyLWNRXWBLGYOTOM-UHFFFAOYSA-N
XLogP6.00
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.76
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenoxy]ethylsulfanyl]pyridine?
The IUPAC name of 5-chloro-2-[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenoxy]ethylsulfanyl]pyridine (CID 54056354) is 5-chloro-2-[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenoxy]ethylsulfanyl]pyridine.
What is the SMILES notation for 5-chloro-2-[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenoxy]ethylsulfanyl]pyridine?
The canonical SMILES for 5-chloro-2-[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenoxy]ethylsulfanyl]pyridine is Clc1ccc(SCCOC(=Cn2ccnc2)c2ccc(Cl)cc2Cl)nc1.
What is the InChIKey of 5-chloro-2-[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenoxy]ethylsulfanyl]pyridine?
The InChIKey is LWNRXWBLGYOTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3N3OS/c19-13-1-3-15(16(21)9-13)17(11-24-6-5-22-12-24)25-7-8-26-18-4-2-14(20)10-23-18/h1-6,9-12H,7-8H2.
What are the key properties of 5-chloro-2-[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenoxy]ethylsulfanyl]pyridine?
5-chloro-2-[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenoxy]ethylsulfanyl]pyridine has a molecular weight of 426.76 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenoxy]ethylsulfanyl]pyridine is sourced from PubChem (CID 54056354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).