2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4,5-diphenyl-1,3-oxazole

C21H18N2O2S — CID 4026273

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4,5-diphenyl-1,3-oxazole
SMILESCc1noc(C)c1CSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C21H18N2O2S/c1-14-18(15(2)25-23-14)13-26-21-22-19(16-9-5-3-6-10-16)20(24-21)17-11-7-4-8-12-17/h3-12H,13H2,1-2H3
InChIKeyHRZXOGVLKDMWSC-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.91
Rot. Bonds5

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4,5-diphenyl-1,3-oxazole

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4,5-diphenyl-1,3-oxazole (PubChem CID 4026273) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4,5-diphenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4,5-diphenyl-1,3-oxazole
PubChem CID4026273
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4,5-diphenyl-1,3-oxazole
SMILESCc1noc(C)c1CSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C21H18N2O2S/c1-14-18(15(2)25-23-14)13-26-21-22-19(16-9-5-3-6-10-16)20(24-21)17-11-7-4-8-12-17/h3-12H,13H2,1-2H3
InChIKeyHRZXOGVLKDMWSC-UHFFFAOYSA-N
XLogP5.91
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4,5-diphenyl-1,3-oxazole?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4,5-diphenyl-1,3-oxazole (CID 4026273) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4,5-diphenyl-1,3-oxazole.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4,5-diphenyl-1,3-oxazole?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4,5-diphenyl-1,3-oxazole is Cc1noc(C)c1CSc1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4,5-diphenyl-1,3-oxazole?
The InChIKey is HRZXOGVLKDMWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-14-18(15(2)25-23-14)13-26-21-22-19(16-9-5-3-6-10-16)20(24-21)17-11-7-4-8-12-17/h3-12H,13H2,1-2H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4,5-diphenyl-1,3-oxazole?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4,5-diphenyl-1,3-oxazole has a molecular weight of 362.45 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4,5-diphenyl-1,3-oxazole is sourced from PubChem (CID 4026273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).