(4S,5R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole

C22H18Cl2N2S — CID 68567484

IUPAC(4S,5R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
SMILESClc1ccc(CSC2=N[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2)c(Cl)c1
InChIInChI=1S/C22H18Cl2N2S/c23-18-12-11-17(19(24)13-18)14-27-22-25-20(15-7-3-1-4-8-15)21(26-22)16-9-5-2-6-10-16/h1-13,20-21H,14H2,(H,25,26)/t20-,21+
InChIKeyJVJKCKSKLKWGIJ-OYRHEFFESA-N
MW413.37 g/mol
LogP6.67
Rot. Bonds4

About (4S,5R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole

(4S,5R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole (PubChem CID 68567484) has the molecular formula C22H18Cl2N2S and a molecular weight of 413.37 g/mol. Its IUPAC name is (4S,5R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(4S,5R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
PubChem CID68567484
Molecular FormulaC22H18Cl2N2S
Molecular Weight413.37 g/mol
Exact Mass412.06
IUPAC Name(4S,5R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
SMILESClc1ccc(CSC2=N[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2)c(Cl)c1
InChIInChI=1S/C22H18Cl2N2S/c23-18-12-11-17(19(24)13-18)14-27-22-25-20(15-7-3-1-4-8-15)21(26-22)16-9-5-2-6-10-16/h1-13,20-21H,14H2,(H,25,26)/t20-,21+
InChIKeyJVJKCKSKLKWGIJ-OYRHEFFESA-N
XLogP6.67
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.37
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole?
The IUPAC name of (4S,5R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole (CID 68567484) is (4S,5R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (4S,5R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole?
The canonical SMILES for (4S,5R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole is Clc1ccc(CSC2=N[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2)c(Cl)c1.
What is the InChIKey of (4S,5R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole?
The InChIKey is JVJKCKSKLKWGIJ-OYRHEFFESA-N. The full InChI is InChI=1S/C22H18Cl2N2S/c23-18-12-11-17(19(24)13-18)14-27-22-25-20(15-7-3-1-4-8-15)21(26-22)16-9-5-2-6-10-16/h1-13,20-21H,14H2,(H,25,26)/t20-,21+.
What are the key properties of (4S,5R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole?
(4S,5R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole has a molecular weight of 413.37 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 68567484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).