1-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]ethanone

C17H15NO3S — CID 707179

IUPAC1-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2o1
InChIInChI=1S/C17H15NO3S/c1-11(19)12-7-8-15(20-2)13(9-12)10-22-17-18-14-5-3-4-6-16(14)21-17/h3-9H,10H2,1-2H3
InChIKeyHQDACEOPSZGKNE-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.33
Rot. Bonds5

About 1-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]ethanone

1-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]ethanone (PubChem CID 707179) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]ethanone
PubChem CID707179
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name1-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2o1
InChIInChI=1S/C17H15NO3S/c1-11(19)12-7-8-15(20-2)13(9-12)10-22-17-18-14-5-3-4-6-16(14)21-17/h3-9H,10H2,1-2H3
InChIKeyHQDACEOPSZGKNE-UHFFFAOYSA-N
XLogP4.33
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]ethanone (CID 707179) is 1-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nc2ccccc2o1.
What is the InChIKey of 1-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]ethanone?
The InChIKey is HQDACEOPSZGKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-11(19)12-7-8-15(20-2)13(9-12)10-22-17-18-14-5-3-4-6-16(14)21-17/h3-9H,10H2,1-2H3.
What are the key properties of 1-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]ethanone?
1-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]ethanone has a molecular weight of 313.38 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 707179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).