2-(2-dibenzothiophen-4-ylphenyl)-1,3-benzoxazole

C25H15NOS — CID 67888379

IUPAC2-(2-dibenzothiophen-4-ylphenyl)-1,3-benzoxazole
SMILESc1ccc(-c2cccc3c2sc2ccccc23)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C25H15NOS/c1-2-10-20(25-26-21-13-4-5-14-22(21)27-25)16(8-1)18-11-7-12-19-17-9-3-6-15-23(17)28-24(18)19/h1-15H
InChIKeyPRMFWDKFWXFYNU-UHFFFAOYSA-N
MW377.47 g/mol
LogP7.53
Rot. Bonds2

About 2-(2-dibenzothiophen-4-ylphenyl)-1,3-benzoxazole

2-(2-dibenzothiophen-4-ylphenyl)-1,3-benzoxazole (PubChem CID 67888379) has the molecular formula C25H15NOS and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-(2-dibenzothiophen-4-ylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-dibenzothiophen-4-ylphenyl)-1,3-benzoxazole
PubChem CID67888379
Molecular FormulaC25H15NOS
Molecular Weight377.47 g/mol
Exact Mass377.09
IUPAC Name2-(2-dibenzothiophen-4-ylphenyl)-1,3-benzoxazole
SMILESc1ccc(-c2cccc3c2sc2ccccc23)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C25H15NOS/c1-2-10-20(25-26-21-13-4-5-14-22(21)27-25)16(8-1)18-11-7-12-19-17-9-3-6-15-23(17)28-24(18)19/h1-15H
InChIKeyPRMFWDKFWXFYNU-UHFFFAOYSA-N
XLogP7.53
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-dibenzothiophen-4-ylphenyl)-1,3-benzoxazole?
The IUPAC name of 2-(2-dibenzothiophen-4-ylphenyl)-1,3-benzoxazole (CID 67888379) is 2-(2-dibenzothiophen-4-ylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(2-dibenzothiophen-4-ylphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-(2-dibenzothiophen-4-ylphenyl)-1,3-benzoxazole is c1ccc(-c2cccc3c2sc2ccccc23)c(-c2nc3ccccc3o2)c1.
What is the InChIKey of 2-(2-dibenzothiophen-4-ylphenyl)-1,3-benzoxazole?
The InChIKey is PRMFWDKFWXFYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NOS/c1-2-10-20(25-26-21-13-4-5-14-22(21)27-25)16(8-1)18-11-7-12-19-17-9-3-6-15-23(17)28-24(18)19/h1-15H.
What are the key properties of 2-(2-dibenzothiophen-4-ylphenyl)-1,3-benzoxazole?
2-(2-dibenzothiophen-4-ylphenyl)-1,3-benzoxazole has a molecular weight of 377.47 g/mol, XLogP of 7.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-dibenzothiophen-4-ylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 67888379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).