2-[[4-[(4-methylphenyl)diazenyl]-3-phenyl-1,2-oxazol-5-yl]sulfanyl]-1-phenylethanone

C24H19N3O2S — CID 13171449

IUPAC2-[[4-[(4-methylphenyl)diazenyl]-3-phenyl-1,2-oxazol-5-yl]sulfanyl]-1-phenylethanone
SMILESCc1ccc(/N=N/c2c(-c3ccccc3)noc2SCC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H19N3O2S/c1-17-12-14-20(15-13-17)25-26-23-22(19-10-6-3-7-11-19)27-29-24(23)30-16-21(28)18-8-4-2-5-9-18/h2-15H,16H2,1H3/b26-25+
InChIKeyZILIJIBKCHDQSB-OCEACIFDSA-N
MW413.50 g/mol
LogP7.04
Rot. Bonds7

About 2-[[4-[(4-methylphenyl)diazenyl]-3-phenyl-1,2-oxazol-5-yl]sulfanyl]-1-phenylethanone

2-[[4-[(4-methylphenyl)diazenyl]-3-phenyl-1,2-oxazol-5-yl]sulfanyl]-1-phenylethanone (PubChem CID 13171449) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[[4-[(4-methylphenyl)diazenyl]-3-phenyl-1,2-oxazol-5-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-[(4-methylphenyl)diazenyl]-3-phenyl-1,2-oxazol-5-yl]sulfanyl]-1-phenylethanone
PubChem CID13171449
Molecular FormulaC24H19N3O2S
Molecular Weight413.50 g/mol
Exact Mass413.12
IUPAC Name2-[[4-[(4-methylphenyl)diazenyl]-3-phenyl-1,2-oxazol-5-yl]sulfanyl]-1-phenylethanone
SMILESCc1ccc(/N=N/c2c(-c3ccccc3)noc2SCC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H19N3O2S/c1-17-12-14-20(15-13-17)25-26-23-22(19-10-6-3-7-11-19)27-29-24(23)30-16-21(28)18-8-4-2-5-9-18/h2-15H,16H2,1H3/b26-25+
InChIKeyZILIJIBKCHDQSB-OCEACIFDSA-N
XLogP7.04
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile
CID 170908770
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968
[3-[(4-methylphenyl)diazenyl]phenyl]-phenylmethanone
CID 134953272
6-(4-methylphenyl)-3-phenacylsulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135680489
2-[[4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone
CID 2157069
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 865831
2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2043088
2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-1-phenylethanone
CID 41160498
N-(2-phenacylsulfanyl-4-phenyl-1,3-thiazol-5-yl)benzamide
CID 163347744
4-methyl-N-(3-phenacylsulfanylphenyl)benzamide
CID 19299775
[2-(4-methylphenyl)-6-oxo-4-phenacylsulfanyl-1H-pyrimidin-5-yl]-triphenylphosphanium;hydrobromide
CID 126960749

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-methylphenyl)diazenyl]-3-phenyl-1,2-oxazol-5-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-[(4-methylphenyl)diazenyl]-3-phenyl-1,2-oxazol-5-yl]sulfanyl]-1-phenylethanone (CID 13171449) is 2-[[4-[(4-methylphenyl)diazenyl]-3-phenyl-1,2-oxazol-5-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-[(4-methylphenyl)diazenyl]-3-phenyl-1,2-oxazol-5-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-[(4-methylphenyl)diazenyl]-3-phenyl-1,2-oxazol-5-yl]sulfanyl]-1-phenylethanone is Cc1ccc(/N=N/c2c(-c3ccccc3)noc2SCC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-[(4-methylphenyl)diazenyl]-3-phenyl-1,2-oxazol-5-yl]sulfanyl]-1-phenylethanone?
The InChIKey is ZILIJIBKCHDQSB-OCEACIFDSA-N. The full InChI is InChI=1S/C24H19N3O2S/c1-17-12-14-20(15-13-17)25-26-23-22(19-10-6-3-7-11-19)27-29-24(23)30-16-21(28)18-8-4-2-5-9-18/h2-15H,16H2,1H3/b26-25+.
What are the key properties of 2-[[4-[(4-methylphenyl)diazenyl]-3-phenyl-1,2-oxazol-5-yl]sulfanyl]-1-phenylethanone?
2-[[4-[(4-methylphenyl)diazenyl]-3-phenyl-1,2-oxazol-5-yl]sulfanyl]-1-phenylethanone has a molecular weight of 413.50 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-methylphenyl)diazenyl]-3-phenyl-1,2-oxazol-5-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 13171449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).