6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-hydroxyoxan-2-one

C21H20N2O3S — CID 10474909

IUPAC6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-hydroxyoxan-2-one
SMILESO=C1CC(O)CC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)O1
InChIInChI=1S/C21H20N2O3S/c24-16-11-17(26-18(25)12-16)13-27-21-22-19(14-7-3-1-4-8-14)20(23-21)15-9-5-2-6-10-15/h1-10,16-17,24H,11-13H2,(H,22,23)
InChIKeyPUIIIUUYOZRILJ-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.90
Rot. Bonds5

About 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-hydroxyoxan-2-one

6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-hydroxyoxan-2-one (PubChem CID 10474909) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-hydroxyoxan-2-one
PubChem CID10474909
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-hydroxyoxan-2-one
SMILESO=C1CC(O)CC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)O1
InChIInChI=1S/C21H20N2O3S/c24-16-11-17(26-18(25)12-16)13-27-21-22-19(14-7-3-1-4-8-14)20(23-21)15-9-5-2-6-10-15/h1-10,16-17,24H,11-13H2,(H,22,23)
InChIKeyPUIIIUUYOZRILJ-UHFFFAOYSA-N
XLogP3.90
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-hydroxyoxan-2-one (CID 10474909) is 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-hydroxyoxan-2-one is O=C1CC(O)CC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)O1.
What is the InChIKey of 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-hydroxyoxan-2-one?
The InChIKey is PUIIIUUYOZRILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c24-16-11-17(26-18(25)12-16)13-27-21-22-19(14-7-3-1-4-8-14)20(23-21)15-9-5-2-6-10-15/h1-10,16-17,24H,11-13H2,(H,22,23).
What are the key properties of 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-hydroxyoxan-2-one?
6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-hydroxyoxan-2-one has a molecular weight of 380.47 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 10474909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).