2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone

C16H13NO3S — CID 5012767

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone
SMILESCc1ccc(O)c(C(=O)CSc2nc3ccccc3o2)c1
InChIInChI=1S/C16H13NO3S/c1-10-6-7-13(18)11(8-10)14(19)9-21-16-17-12-4-2-3-5-15(12)20-16/h2-8,18H,9H2,1H3
InChIKeyUBKWGESNFFNGMC-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.82
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone (PubChem CID 5012767) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone
PubChem CID5012767
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone
SMILESCc1ccc(O)c(C(=O)CSc2nc3ccccc3o2)c1
InChIInChI=1S/C16H13NO3S/c1-10-6-7-13(18)11(8-10)14(19)9-21-16-17-12-4-2-3-5-15(12)20-16/h2-8,18H,9H2,1H3
InChIKeyUBKWGESNFFNGMC-UHFFFAOYSA-N
XLogP3.82
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-chloro-2-hydroxyphenyl)ethanone
CID 10018875
N-hydroxy-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 177370191
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide
CID 9471446
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 135715721
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide
CID 9432141
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone
CID 602357
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2125900
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-ethylthiophen-2-yl)ethanone
CID 43222095
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2,4-bis(difluoromethoxy)phenyl]ethanone
CID 7864994
2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4073218
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24644607

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone (CID 5012767) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone is Cc1ccc(O)c(C(=O)CSc2nc3ccccc3o2)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone?
The InChIKey is UBKWGESNFFNGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-10-6-7-13(18)11(8-10)14(19)9-21-16-17-12-4-2-3-5-15(12)20-16/h2-8,18H,9H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone has a molecular weight of 299.35 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone is sourced from PubChem (CID 5012767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).