1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbut-3-enyl]imidazole

C19H15Cl3N2S — CID 54092527

IUPAC1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbut-3-enyl]imidazole
SMILESClc1ccc(C=CC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C19H15Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-11,13,16H,12H2
InChIKeyMUVQMYSKZAVWGY-UHFFFAOYSA-N
MW409.77 g/mol
LogP6.72
Rot. Bonds6

About 1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbut-3-enyl]imidazole

1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbut-3-enyl]imidazole (PubChem CID 54092527) has the molecular formula C19H15Cl3N2S and a molecular weight of 409.77 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbut-3-enyl]imidazole.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbut-3-enyl]imidazole
PubChem CID54092527
Molecular FormulaC19H15Cl3N2S
Molecular Weight409.77 g/mol
Exact Mass408.00
IUPAC Name1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbut-3-enyl]imidazole
SMILESClc1ccc(C=CC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C19H15Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-11,13,16H,12H2
InChIKeyMUVQMYSKZAVWGY-UHFFFAOYSA-N
XLogP6.72
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.77
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbut-3-enyl]imidazole?
The IUPAC name of 1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbut-3-enyl]imidazole (CID 54092527) is 1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbut-3-enyl]imidazole.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbut-3-enyl]imidazole?
The canonical SMILES for 1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbut-3-enyl]imidazole is Clc1ccc(C=CC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbut-3-enyl]imidazole?
The InChIKey is MUVQMYSKZAVWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-11,13,16H,12H2.
What are the key properties of 1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbut-3-enyl]imidazole?
1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbut-3-enyl]imidazole has a molecular weight of 409.77 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbut-3-enyl]imidazole is sourced from PubChem (CID 54092527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).