2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone

C21H15NO2S — CID 602357

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone
SMILESO=C(CSc1nc2ccccc2o1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H15NO2S/c23-19(14-25-21-22-18-8-4-5-9-20(18)24-21)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyXNSUSQOVMAXWQF-UHFFFAOYSA-N
MW345.42 g/mol
LogP5.47
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone (PubChem CID 602357) has the molecular formula C21H15NO2S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone
PubChem CID602357
Molecular FormulaC21H15NO2S
Molecular Weight345.42 g/mol
Exact Mass345.08
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone
SMILESO=C(CSc1nc2ccccc2o1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H15NO2S/c23-19(14-25-21-22-18-8-4-5-9-20(18)24-21)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyXNSUSQOVMAXWQF-UHFFFAOYSA-N
XLogP5.47
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.42
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide
CID 9471511
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 7182405
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
CID 1477677
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide
CID 9471530
[2-(4-ethylphenyl)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836042
3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid
CID 3108359
N-[2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylethylidene]hydroxylamine
CID 592364
benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 690612
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
CID 80996507
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-ethylthiophen-2-yl)ethanone
CID 43222095
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone
CID 2979869
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(5-chloro-2-hydroxyphenyl)ethanone
CID 10018875

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone (CID 602357) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone is O=C(CSc1nc2ccccc2o1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone?
The InChIKey is XNSUSQOVMAXWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2S/c23-19(14-25-21-22-18-8-4-5-9-20(18)24-21)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone has a molecular weight of 345.42 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 602357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).