1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone

C14H14ClNO3S — CID 106924089

IUPAC1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CSc2nc(C)c(C)o2)c1O
InChIInChI=1S/C14H14ClNO3S/c1-7-9(3)19-14(16-7)20-6-10-4-11(15)5-12(8(2)17)13(10)18/h4-5,18H,6H2,1-3H3
InChIKeySBTYLHWMAJGBEM-UHFFFAOYSA-N
MW311.79 g/mol
LogP4.15
Rot. Bonds4

About 1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone

1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone (PubChem CID 106924089) has the molecular formula C14H14ClNO3S and a molecular weight of 311.79 g/mol. Its IUPAC name is 1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone
PubChem CID106924089
Molecular FormulaC14H14ClNO3S
Molecular Weight311.79 g/mol
Exact Mass311.04
IUPAC Name1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CSc2nc(C)c(C)o2)c1O
InChIInChI=1S/C14H14ClNO3S/c1-7-9(3)19-14(16-7)20-6-10-4-11(15)5-12(8(2)17)13(10)18/h4-5,18H,6H2,1-3H3
InChIKeySBTYLHWMAJGBEM-UHFFFAOYSA-N
XLogP4.15
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135924677
4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106922285
1-[5-chloro-3-(2,3-dihydroxypropylsulfanylmethyl)-2-hydroxyphenyl]ethanone
CID 79670884
2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 43793884
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106926190
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106922275
1-[5-chloro-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 43792880
1-(2,4-dihydroxyphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 75413789
[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluorophenyl]boronic acid
CID 106924383
1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone
CID 43792814
1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone
CID 106670333
[5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorophenyl]boronic acid
CID 106924390

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone (CID 106924089) is 1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone is CC(=O)c1cc(Cl)cc(CSc2nc(C)c(C)o2)c1O.
What is the InChIKey of 1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone?
The InChIKey is SBTYLHWMAJGBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3S/c1-7-9(3)19-14(16-7)20-6-10-4-11(15)5-12(8(2)17)13(10)18/h4-5,18H,6H2,1-3H3.
What are the key properties of 1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone?
1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone has a molecular weight of 311.79 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 106924089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).