(4S,5R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole

C22H18ClFN2S — CID 68567608

IUPAC(4S,5R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
SMILESFc1cccc(Cl)c1CSC1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1
InChIInChI=1S/C22H18ClFN2S/c23-18-12-7-13-19(24)17(18)14-27-22-25-20(15-8-3-1-4-9-15)21(26-22)16-10-5-2-6-11-16/h1-13,20-21H,14H2,(H,25,26)/t20-,21+
InChIKeyMCDMPTBJIHUQQT-OYRHEFFESA-N
MW396.92 g/mol
LogP6.15
Rot. Bonds4

About (4S,5R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole

(4S,5R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole (PubChem CID 68567608) has the molecular formula C22H18ClFN2S and a molecular weight of 396.92 g/mol. Its IUPAC name is (4S,5R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(4S,5R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
PubChem CID68567608
Molecular FormulaC22H18ClFN2S
Molecular Weight396.92 g/mol
Exact Mass396.09
IUPAC Name(4S,5R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
SMILESFc1cccc(Cl)c1CSC1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1
InChIInChI=1S/C22H18ClFN2S/c23-18-12-7-13-19(24)17(18)14-27-22-25-20(15-8-3-1-4-9-15)21(26-22)16-10-5-2-6-11-16/h1-13,20-21H,14H2,(H,25,26)/t20-,21+
InChIKeyMCDMPTBJIHUQQT-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
(4R,5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 11257996
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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole?
The IUPAC name of (4S,5R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole (CID 68567608) is (4S,5R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (4S,5R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole?
The canonical SMILES for (4S,5R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole is Fc1cccc(Cl)c1CSC1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1.
What is the InChIKey of (4S,5R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole?
The InChIKey is MCDMPTBJIHUQQT-OYRHEFFESA-N. The full InChI is InChI=1S/C22H18ClFN2S/c23-18-12-7-13-19(24)17(18)14-27-22-25-20(15-8-3-1-4-9-15)21(26-22)16-10-5-2-6-11-16/h1-13,20-21H,14H2,(H,25,26)/t20-,21+.
What are the key properties of (4S,5R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole?
(4S,5R)-2-[(2-chloro-6-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 (4S,5R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 68567608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).