4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one

C23H24ClNO3S — CID 167604260

IUPAC4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one
SMILESCCOc1ccc(-c2nc(CSCC(=O)CCc3ccc(Cl)cc3)c(C)o2)cc1
InChIInChI=1S/C23H24ClNO3S/c1-3-27-21-12-7-18(8-13-21)23-25-22(16(2)28-23)15-29-14-20(26)11-6-17-4-9-19(24)10-5-17/h4-5,7-10,12-13H,3,6,11,14-15H2,1-2H3
InChIKeyKMSWUIVDSWUKRO-UHFFFAOYSA-N
MW429.97 g/mol
LogP6.14
Rot. Bonds10

About 4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one

4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one (PubChem CID 167604260) has the molecular formula C23H24ClNO3S and a molecular weight of 429.97 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one
PubChem CID167604260
Molecular FormulaC23H24ClNO3S
Molecular Weight429.97 g/mol
Exact Mass429.12
IUPAC Name4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one
SMILESCCOc1ccc(-c2nc(CSCC(=O)CCc3ccc(Cl)cc3)c(C)o2)cc1
InChIInChI=1S/C23H24ClNO3S/c1-3-27-21-12-7-18(8-13-21)23-25-22(16(2)28-23)15-29-14-20(26)11-6-17-4-9-19(24)10-5-17/h4-5,7-10,12-13H,3,6,11,14-15H2,1-2H3
InChIKeyKMSWUIVDSWUKRO-UHFFFAOYSA-N
XLogP6.14
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.97
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one with MolForge

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Related Compounds

2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4638991
N-cyclopropyl-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 4174238
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-propylacetamide
CID 4638993
1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one
CID 157392468
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 4187317
1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone
CID 122175305
N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 4174347
1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one
CID 158083417
1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one
CID 149258280
1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-pyridin-4-ylpentan-2-one)
CID 160868076
2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide
CID 121359893
4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one
CID 149406146

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one?
The IUPAC name of 4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one (CID 167604260) is 4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one?
The canonical SMILES for 4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one is CCOc1ccc(-c2nc(CSCC(=O)CCc3ccc(Cl)cc3)c(C)o2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one?
The InChIKey is KMSWUIVDSWUKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3S/c1-3-27-21-12-7-18(8-13-21)23-25-22(16(2)28-23)15-29-14-20(26)11-6-17-4-9-19(24)10-5-17/h4-5,7-10,12-13H,3,6,11,14-15H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one?
4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one has a molecular weight of 429.97 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one is sourced from PubChem (CID 167604260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).