(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazole

C22H18Cl2N2S — CID 59093149

IUPAC(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazole
SMILESCSc1ccccc1C1=N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C22H18Cl2N2S/c1-27-19-5-3-2-4-18(19)22-25-20(14-6-10-16(23)11-7-14)21(26-22)15-8-12-17(24)13-9-15/h2-13,20-21H,1H3,(H,25,26)/t20-,21+
InChIKeyIKMDTCLKTVYGSW-OYRHEFFESA-N
MW413.37 g/mol
LogP6.55
Rot. Bonds4

About (4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazole

(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazole (PubChem CID 59093149) has the molecular formula C22H18Cl2N2S and a molecular weight of 413.37 g/mol. Its IUPAC name is (4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazole
PubChem CID59093149
Molecular FormulaC22H18Cl2N2S
Molecular Weight413.37 g/mol
Exact Mass412.06
IUPAC Name(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazole
SMILESCSc1ccccc1C1=N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C22H18Cl2N2S/c1-27-19-5-3-2-4-18(19)22-25-20(14-6-10-16(23)11-7-14)21(26-22)15-8-12-17(24)13-9-15/h2-13,20-21H,1H3,(H,25,26)/t20-,21+
InChIKeyIKMDTCLKTVYGSW-OYRHEFFESA-N
XLogP6.55
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 ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazole?
The IUPAC name of (4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazole (CID 59093149) is (4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for (4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazole is CSc1ccccc1C1=N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1.
What is the InChIKey of (4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazole?
The InChIKey is IKMDTCLKTVYGSW-OYRHEFFESA-N. The full InChI is InChI=1S/C22H18Cl2N2S/c1-27-19-5-3-2-4-18(19)22-25-20(14-6-10-16(23)11-7-14)21(26-22)15-8-12-17(24)13-9-15/h2-13,20-21H,1H3,(H,25,26)/t20-,21+.
What are the key properties of (4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazole?
(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazole has a molecular weight of 413.37 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 59093149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).