2-phenoxathiin-1-yl-5-phenyl-1,3-oxazole

C21H13NO2S — CID 91119995

IUPAC2-phenoxathiin-1-yl-5-phenyl-1,3-oxazole
SMILESc1ccc(-c2cnc(-c3cccc4c3Sc3ccccc3O4)o2)cc1
InChIInChI=1S/C21H13NO2S/c1-2-7-14(8-3-1)18-13-22-21(24-18)15-9-6-11-17-20(15)25-19-12-5-4-10-16(19)23-17/h1-13H
InChIKeyRURRDXVVKZAGPD-UHFFFAOYSA-N
MW343.41 g/mol
LogP6.27
Rot. Bonds2

About 2-phenoxathiin-1-yl-5-phenyl-1,3-oxazole

2-phenoxathiin-1-yl-5-phenyl-1,3-oxazole (PubChem CID 91119995) has the molecular formula C21H13NO2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-phenoxathiin-1-yl-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-phenoxathiin-1-yl-5-phenyl-1,3-oxazole
PubChem CID91119995
Molecular FormulaC21H13NO2S
Molecular Weight343.41 g/mol
Exact Mass343.07
IUPAC Name2-phenoxathiin-1-yl-5-phenyl-1,3-oxazole
SMILESc1ccc(-c2cnc(-c3cccc4c3Sc3ccccc3O4)o2)cc1
InChIInChI=1S/C21H13NO2S/c1-2-7-14(8-3-1)18-13-22-21(24-18)15-9-6-11-17-20(15)25-19-12-5-4-10-16(19)23-17/h1-13H
InChIKeyRURRDXVVKZAGPD-UHFFFAOYSA-N
XLogP6.27
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.41
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-phenyl-1,3-oxazol-2-yl)benzene-1,2-diol
CID 142748412
5-phenyl-2-(2-pyridin-2-ylphenyl)-1,3-oxazole
CID 135057630
8-(5-phenyl-1,3-oxazol-2-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 3101909
1-[5-(10-phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine
CID 129224032
5-(4-methylphenyl)-2-phenyl-1,3-oxazole
CID 3946772
5-phenyl-2-thiophen-2-yl-1,3-oxazole
CID 4303653
2-dibenzofuran-2-yl-4-phenoxathiin-1-yl-6-triphenylen-2-yl-1,3,5-triazine
CID 129223961
2-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-4-phenoxathiin-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 174257581
N,N-diethyl-3-[2-(2-phenylphenyl)-1,3-oxazol-5-yl]aniline
CID 10270397
2-(1-methylquinolin-1-ium-4-yl)-5-phenyl-1,3-oxazole
CID 6611621
2-(4-iodophenyl)-5-phenyl-1,3-oxazole
CID 19894925
2-(2-phenyl-1,3-oxazol-5-yl)phenol
CID 11128316

Frequently Asked Questions

What is the IUPAC name of 2-phenoxathiin-1-yl-5-phenyl-1,3-oxazole?
The IUPAC name of 2-phenoxathiin-1-yl-5-phenyl-1,3-oxazole (CID 91119995) is 2-phenoxathiin-1-yl-5-phenyl-1,3-oxazole.
What is the SMILES notation for 2-phenoxathiin-1-yl-5-phenyl-1,3-oxazole?
The canonical SMILES for 2-phenoxathiin-1-yl-5-phenyl-1,3-oxazole is c1ccc(-c2cnc(-c3cccc4c3Sc3ccccc3O4)o2)cc1.
What is the InChIKey of 2-phenoxathiin-1-yl-5-phenyl-1,3-oxazole?
The InChIKey is RURRDXVVKZAGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO2S/c1-2-7-14(8-3-1)18-13-22-21(24-18)15-9-6-11-17-20(15)25-19-12-5-4-10-16(19)23-17/h1-13H.
What are the key properties of 2-phenoxathiin-1-yl-5-phenyl-1,3-oxazole?
2-phenoxathiin-1-yl-5-phenyl-1,3-oxazole has a molecular weight of 343.41 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxathiin-1-yl-5-phenyl-1,3-oxazole is sourced from PubChem (CID 91119995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).