4-methyl-5-[[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyldisulfanyl]methyl]-2-phenyl-1,3-oxazole

C22H20N2O2S2 — CID 54022373

IUPAC4-methyl-5-[[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyldisulfanyl]methyl]-2-phenyl-1,3-oxazole
SMILESCc1nc(-c2ccccc2)oc1CSSCc1oc(-c2ccccc2)nc1C
InChIInChI=1S/C22H20N2O2S2/c1-15-19(25-21(23-15)17-9-5-3-6-10-17)13-27-28-14-20-16(2)24-22(26-20)18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3
InChIKeyKZVIOYNWZZAJPM-UHFFFAOYSA-N
MW408.55 g/mol
LogP6.70
Rot. Bonds7

About 4-methyl-5-[[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyldisulfanyl]methyl]-2-phenyl-1,3-oxazole

4-methyl-5-[[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyldisulfanyl]methyl]-2-phenyl-1,3-oxazole (PubChem CID 54022373) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 4-methyl-5-[[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyldisulfanyl]methyl]-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name4-methyl-5-[[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyldisulfanyl]methyl]-2-phenyl-1,3-oxazole
PubChem CID54022373
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Name4-methyl-5-[[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyldisulfanyl]methyl]-2-phenyl-1,3-oxazole
SMILESCc1nc(-c2ccccc2)oc1CSSCc1oc(-c2ccccc2)nc1C
InChIInChI=1S/C22H20N2O2S2/c1-15-19(25-21(23-15)17-9-5-3-6-10-17)13-27-28-14-20-16(2)24-22(26-20)18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3
InChIKeyKZVIOYNWZZAJPM-UHFFFAOYSA-N
XLogP6.70
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyldisulfanyl]methyl]-2-phenyl-1,3-oxazole?
The IUPAC name of 4-methyl-5-[[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyldisulfanyl]methyl]-2-phenyl-1,3-oxazole (CID 54022373) is 4-methyl-5-[[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyldisulfanyl]methyl]-2-phenyl-1,3-oxazole.
What is the SMILES notation for 4-methyl-5-[[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyldisulfanyl]methyl]-2-phenyl-1,3-oxazole?
The canonical SMILES for 4-methyl-5-[[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyldisulfanyl]methyl]-2-phenyl-1,3-oxazole is Cc1nc(-c2ccccc2)oc1CSSCc1oc(-c2ccccc2)nc1C.
What is the InChIKey of 4-methyl-5-[[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyldisulfanyl]methyl]-2-phenyl-1,3-oxazole?
The InChIKey is KZVIOYNWZZAJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-15-19(25-21(23-15)17-9-5-3-6-10-17)13-27-28-14-20-16(2)24-22(26-20)18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3.
What are the key properties of 4-methyl-5-[[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyldisulfanyl]methyl]-2-phenyl-1,3-oxazole?
4-methyl-5-[[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyldisulfanyl]methyl]-2-phenyl-1,3-oxazole has a molecular weight of 408.55 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyldisulfanyl]methyl]-2-phenyl-1,3-oxazole is sourced from PubChem (CID 54022373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).