2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole

C20H15NO2S — CID 682803

IUPAC2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole
SMILESc1ccc(Oc2cccc(CSc3nc4ccccc4o3)c2)cc1
InChIInChI=1S/C20H15NO2S/c1-2-8-16(9-3-1)22-17-10-6-7-15(13-17)14-24-20-21-18-11-4-5-12-19(18)23-20/h1-13H,14H2
InChIKeySNKAPUKLIQGXGP-UHFFFAOYSA-N
MW333.41 g/mol
LogP5.91
Rot. Bonds5

About 2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole

2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole (PubChem CID 682803) has the molecular formula C20H15NO2S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole
PubChem CID682803
Molecular FormulaC20H15NO2S
Molecular Weight333.41 g/mol
Exact Mass333.08
IUPAC Name2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole
SMILESc1ccc(Oc2cccc(CSc3nc4ccccc4o3)c2)cc1
InChIInChI=1S/C20H15NO2S/c1-2-8-16(9-3-1)22-17-10-6-7-15(13-17)14-24-20-21-18-11-4-5-12-19(18)23-20/h1-13H,14H2
InChIKeySNKAPUKLIQGXGP-UHFFFAOYSA-N
XLogP5.91
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.41
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole (CID 682803) is 2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole is c1ccc(Oc2cccc(CSc3nc4ccccc4o3)c2)cc1.
What is the InChIKey of 2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole?
The InChIKey is SNKAPUKLIQGXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2S/c1-2-8-16(9-3-1)22-17-10-6-7-15(13-17)14-24-20-21-18-11-4-5-12-19(18)23-20/h1-13H,14H2.
What are the key properties of 2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole?
2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole has a molecular weight of 333.41 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 682803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).