2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one

C24H24N2O2S — CID 10341186

IUPAC2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)OC(CSc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)[nH]2)C1
InChIInChI=1S/C24H24N2O2S/c1-15-4-8-18(9-5-15)22-23(19-10-6-16(2)7-11-19)26-24(25-22)29-14-20-12-17(3)13-21(27)28-20/h4-11,13,20H,12,14H2,1-3H3,(H,25,26)
InChIKeyCCNZJEPSZAHBRM-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.71
Rot. Bonds5

About 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one

2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one (PubChem CID 10341186) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one
PubChem CID10341186
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)OC(CSc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)[nH]2)C1
InChIInChI=1S/C24H24N2O2S/c1-15-4-8-18(9-5-15)22-23(19-10-6-16(2)7-11-19)26-24(25-22)29-14-20-12-17(3)13-21(27)28-20/h4-11,13,20H,12,14H2,1-3H3,(H,25,26)
InChIKeyCCNZJEPSZAHBRM-UHFFFAOYSA-N
XLogP5.71
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one?
The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one (CID 10341186) is 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one is CC1=CC(=O)OC(CSc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)[nH]2)C1.
What is the InChIKey of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one?
The InChIKey is CCNZJEPSZAHBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-15-4-8-18(9-5-15)22-23(19-10-6-16(2)7-11-19)26-24(25-22)29-14-20-12-17(3)13-21(27)28-20/h4-11,13,20H,12,14H2,1-3H3,(H,25,26).
What are the key properties of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one?
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 404.54 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 10341186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).