(4R,6S)-6-[[4,5-bis(3-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one

C24H26N2O3S — CID 15046138

IUPAC(4R,6S)-6-[[4,5-bis(3-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one
SMILESCc1cccc(-c2nc(SC[C@@H]3C[C@@](C)(O)CC(=O)O3)[nH]c2-c2cccc(C)c2)c1
InChIInChI=1S/C24H26N2O3S/c1-15-6-4-8-17(10-15)21-22(18-9-5-7-16(2)11-18)26-23(25-21)30-14-19-12-24(3,28)13-20(27)29-19/h4-11,19,28H,12-14H2,1-3H3,(H,25,26)/t19-,24+/m0/s1
InChIKeyLDYIMNWESYEUBM-YADARESESA-N
MW422.55 g/mol
LogP4.91
Rot. Bonds5

About (4R,6S)-6-[[4,5-bis(3-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one

(4R,6S)-6-[[4,5-bis(3-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one (PubChem CID 15046138) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is (4R,6S)-6-[[4,5-bis(3-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[[4,5-bis(3-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one
PubChem CID15046138
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name(4R,6S)-6-[[4,5-bis(3-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one
SMILESCc1cccc(-c2nc(SC[C@@H]3C[C@@](C)(O)CC(=O)O3)[nH]c2-c2cccc(C)c2)c1
InChIInChI=1S/C24H26N2O3S/c1-15-6-4-8-17(10-15)21-22(18-9-5-7-16(2)11-18)26-23(25-21)30-14-19-12-24(3,28)13-20(27)29-19/h4-11,19,28H,12-14H2,1-3H3,(H,25,26)/t19-,24+/m0/s1
InChIKeyLDYIMNWESYEUBM-YADARESESA-N
XLogP4.91
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4,5-Diphenyl-1H-imidazol-2-ylsulfanyl)-3,5-dihydroxy-3-methyl-hexanoic acid ethyl ester
CID 10071955
4,5-Diphenyl-2-(tetrahydro-pyran-2-ylmethylsulfanyl)-1H-imidazole
CID 10337963
2-(4,5-Diphenyl-1H-imidazol-2-ylsulfanylmethyl)-6-methoxy-tetrahydro-pyran-4-ol
CID 10363361
6-[4,5-Bis-(4-chloro-phenyl)-1H-imidazol-2-ylsulfanyl]-3,5-dihydroxy-3-methyl-hexanoic acid tert-butyl ester
CID 10437213
6-(4,5-Diphenyl-1H-imidazol-2-ylsulfanylmethyl)-4-hydroxy-4-methyl-tetrahydro-pyran-2-one
CID 44358140
(4S)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one
CID 44358387
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butanoic acid
CID 2772440
2-(4,5-Diphenyl-1H-imidazol-2-ylsulfanylmethyl)-6-methoxy-4-methyl-tetrahydro-pyran-4-ol
CID 10001610
6-(4,5-Diphenyl-1H-imidazol-2-ylsulfanylmethyl)-2-methoxy-2-methyl-tetrahydro-pyran-4-ol
CID 10001611
(2R,4S,6S)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-6-methoxy-4-methyloxan-4-ol
CID 10070162
6-(4,5-Diphenyl-1H-imidazol-2-ylsulfanylmethyl)-4-methyl-5,6-dihydro-pyran-2-one
CID 10339500
6-(4,5-Di-p-tolyl-1H-imidazol-2-ylsulfanylmethyl)-4-methyl-5,6-dihydro-pyran-2-one
CID 10341186

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[[4,5-bis(3-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one?
The IUPAC name of (4R,6S)-6-[[4,5-bis(3-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one (CID 15046138) is (4R,6S)-6-[[4,5-bis(3-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one.
What is the SMILES notation for (4R,6S)-6-[[4,5-bis(3-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one?
The canonical SMILES for (4R,6S)-6-[[4,5-bis(3-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one is Cc1cccc(-c2nc(SC[C@@H]3C[C@@](C)(O)CC(=O)O3)[nH]c2-c2cccc(C)c2)c1.
What is the InChIKey of (4R,6S)-6-[[4,5-bis(3-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one?
The InChIKey is LDYIMNWESYEUBM-YADARESESA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-15-6-4-8-17(10-15)21-22(18-9-5-7-16(2)11-18)26-23(25-21)30-14-19-12-24(3,28)13-20(27)29-19/h4-11,19,28H,12-14H2,1-3H3,(H,25,26)/t19-,24+/m0/s1.
What are the key properties of (4R,6S)-6-[[4,5-bis(3-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one?
(4R,6S)-6-[[4,5-bis(3-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one has a molecular weight of 422.55 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[[4,5-bis(3-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one is sourced from PubChem (CID 15046138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).