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

C22H18Cl2N2O2S — CID 10072190

IUPAC2-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)OC(CSc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)[nH]2)C1
InChIInChI=1S/C22H18Cl2N2O2S/c1-13-10-18(28-19(27)11-13)12-29-22-25-20(14-2-6-16(23)7-3-14)21(26-22)15-4-8-17(24)9-5-15/h2-9,11,18H,10,12H2,1H3,(H,25,26)
InChIKeyYMQGBJHYRSOKOK-UHFFFAOYSA-N
MW445.37 g/mol
LogP6.40
Rot. Bonds5

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

2-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one (PubChem CID 10072190) has the molecular formula C22H18Cl2N2O2S and a molecular weight of 445.37 g/mol. Its IUPAC name is 2-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one
PubChem CID10072190
Molecular FormulaC22H18Cl2N2O2S
Molecular Weight445.37 g/mol
Exact Mass444.05
IUPAC Name2-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)OC(CSc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)[nH]2)C1
InChIInChI=1S/C22H18Cl2N2O2S/c1-13-10-18(28-19(27)11-13)12-29-22-25-20(14-2-6-16(23)7-3-14)21(26-22)15-4-8-17(24)9-5-15/h2-9,11,18H,10,12H2,1H3,(H,25,26)
InChIKeyYMQGBJHYRSOKOK-UHFFFAOYSA-N
XLogP6.40
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.37
LogP ≤ 56.40
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-chlorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one?
The IUPAC name of 2-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one (CID 10072190) is 2-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one is CC1=CC(=O)OC(CSc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)[nH]2)C1.
What is the InChIKey of 2-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one?
The InChIKey is YMQGBJHYRSOKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O2S/c1-13-10-18(28-19(27)11-13)12-29-22-25-20(14-2-6-16(23)7-3-14)21(26-22)15-4-8-17(24)9-5-15/h2-9,11,18H,10,12H2,1H3,(H,25,26).
What are the key properties of 2-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one?
2-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 445.37 g/mol, XLogP of 6.40, 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-chlorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 10072190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).