4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride

C19H18ClNO2S — CID 43833962

IUPAC4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride
SMILESCC(=O)CCSc1nc(-c2ccccc2)c(-c2ccccc2)o1.Cl
InChIInChI=1S/C19H17NO2S.ClH/c1-14(21)12-13-23-19-20-17(15-8-4-2-5-9-15)18(22-19)16-10-6-3-7-11-16;/h2-11H,12-13H2,1H3;1H
InChIKeyHIYJIXNZWNMYBN-UHFFFAOYSA-N
MW359.88 g/mol
LogP5.50
Rot. Bonds6

About 4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride

4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride (PubChem CID 43833962) has the molecular formula C19H18ClNO2S and a molecular weight of 359.88 g/mol. Its IUPAC name is 4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride.

Molecular Properties

Compound Name4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride
PubChem CID43833962
Molecular FormulaC19H18ClNO2S
Molecular Weight359.88 g/mol
Exact Mass359.07
IUPAC Name4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride
SMILESCC(=O)CCSc1nc(-c2ccccc2)c(-c2ccccc2)o1.Cl
InChIInChI=1S/C19H17NO2S.ClH/c1-14(21)12-13-23-19-20-17(15-8-4-2-5-9-15)18(22-19)16-10-6-3-7-11-16;/h2-11H,12-13H2,1H3;1H
InChIKeyHIYJIXNZWNMYBN-UHFFFAOYSA-N
XLogP5.50
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.88
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N,N-dimethylpropanamide
CID 3976740
methyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate
CID 15228842
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl chloride
CID 54148093
4-(4,5-diphenyl-1,3-oxazol-2-yl)butan-2-one;ethane
CID 144634986
4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole
CID 134066741
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 5037309
2-[[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole
CID 4108977
3-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21409061
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpropanoic acid
CID 54003454
2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione
CID 3646848
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 3641827
(2R)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 7266243

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride?
The IUPAC name of 4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride (CID 43833962) is 4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride.
What is the SMILES notation for 4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride?
The canonical SMILES for 4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride is CC(=O)CCSc1nc(-c2ccccc2)c(-c2ccccc2)o1.Cl.
What is the InChIKey of 4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride?
The InChIKey is HIYJIXNZWNMYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S.ClH/c1-14(21)12-13-23-19-20-17(15-8-4-2-5-9-15)18(22-19)16-10-6-3-7-11-16;/h2-11H,12-13H2,1H3;1H.
What are the key properties of 4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride?
4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride has a molecular weight of 359.88 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride is sourced from PubChem (CID 43833962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).