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

C22H18ClFN2S — CID 11257996

IUPAC(4R,5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
SMILESFc1ccc(CSC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c(Cl)c1
InChIInChI=1S/C22H18ClFN2S/c23-19-13-18(24)12-11-17(19)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+
InChIKeyXCISLTQLULWBDZ-OYRHEFFESA-N
MW396.92 g/mol
LogP6.15
Rot. Bonds4

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

(4R,5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole (PubChem CID 11257996) has the molecular formula C22H18ClFN2S and a molecular weight of 396.92 g/mol. Its IUPAC name is (4R,5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(4R,5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
PubChem CID11257996
Molecular FormulaC22H18ClFN2S
Molecular Weight396.92 g/mol
Exact Mass396.09
IUPAC Name(4R,5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
SMILESFc1ccc(CSC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c(Cl)c1
InChIInChI=1S/C22H18ClFN2S/c23-19-13-18(24)12-11-17(19)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+
InChIKeyXCISLTQLULWBDZ-OYRHEFFESA-N
XLogP6.15
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5S)-2-[2-(2-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44388794
(4R,5S)-2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 45273183
(4S,5R)-4,5-bis(2-chlorophenyl)-N-[(3-fluorophenyl)methyl]imidazolidin-2-imine
CID 136018716
(4R,5S)-2-[(2-chlorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44389006
propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate
CID 10743562
(13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 73333302
2-(cyclohexylmethylsulfanyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 171348321
(9E)-9-(2-chlorobenzylidene)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[2,3-b]quinazoline
CID 5935797
4,5-bis(4-chlorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-4,5-dihydro-1H-imidazole
CID 13116876
4,5-Bis(4-chlorophenyl)-4,5-dihydro-2-(2,2,2-trifluoroethylthio)-1H-imidazole Hydrochloride
CID 13116877
2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 22744859
N-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 25032749

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole?
The IUPAC name of (4R,5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole (CID 11257996) is (4R,5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (4R,5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole?
The canonical SMILES for (4R,5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole is Fc1ccc(CSC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c(Cl)c1.
What is the InChIKey of (4R,5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole?
The InChIKey is XCISLTQLULWBDZ-OYRHEFFESA-N. The full InChI is InChI=1S/C22H18ClFN2S/c23-19-13-18(24)12-11-17(19)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 (4R,5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole?
(4R,5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole has a molecular weight of 396.92 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 11257996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).