2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone

C24H17F2NO2S — CID 58164813

IUPAC2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
SMILESO=C(Cc1c(F)cccc1F)c1cc2c(s1)-c1cc(-c3ncco3)ccc1CCC2
InChIInChI=1S/C24H17F2NO2S/c25-19-5-2-6-20(26)18(19)13-21(28)22-12-15-4-1-3-14-7-8-16(24-27-9-10-29-24)11-17(14)23(15)30-22/h2,5-12H,1,3-4,13H2
InChIKeyWBBQZMGYUHVFDY-UHFFFAOYSA-N
MW421.47 g/mol
LogP6.26
Rot. Bonds4

About 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone

2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone (PubChem CID 58164813) has the molecular formula C24H17F2NO2S and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
PubChem CID58164813
Molecular FormulaC24H17F2NO2S
Molecular Weight421.47 g/mol
Exact Mass421.09
IUPAC Name2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
SMILESO=C(Cc1c(F)cccc1F)c1cc2c(s1)-c1cc(-c3ncco3)ccc1CCC2
InChIInChI=1S/C24H17F2NO2S/c25-19-5-2-6-20(26)18(19)13-21(28)22-12-15-4-1-3-14-7-8-16(24-27-9-10-29-24)11-17(14)23(15)30-22/h2,5-12H,1,3-4,13H2
InChIKeyWBBQZMGYUHVFDY-UHFFFAOYSA-N
XLogP6.26
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone with MolForge

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Related Compounds

2,6-Difluoro-N-[5-(2-methyl-5-oxazol-2-yl-phenyl)-thiophen-2-yl]-benzamide
CID 11639836
US9771320, Example 103
CID 118220852
2-(5-Acetyl-2-thienyl)-5-(4-tolyl)oxazole
CID 899925
5-(5-Phenyl-1,3-oxazol-2-yl)thiophene-2-carbaldehyde
CID 3545389
2,6-Bisoxazolylnaphthalene
CID 129679430
3-fluoro-N-[5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]pyridine-4-carboxamide
CID 11494628
2-[3-[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]-4-methylphenyl]-1,3-oxazole
CID 24830787
2,6-difluoro-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)thiophen-3-yl]phenyl]benzamide
CID 24875603
2,6-difluoro-N-[4-[5-(1,3-oxazol-2-yl)thiophen-3-yl]phenyl]benzamide
CID 24875776
2,6-difluoro-N-[4-[3-methyl-5-(1,3-oxazol-2-yl)thiophen-2-yl]phenyl]benzamide
CID 24875779
2-(2,6-Difluorophenyl)-1-[13-(1,3-oxazol-5-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
CID 58164827
3-fluoro-N-[5-[2-methyl-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]pyridine-4-carboxamide
CID 58703373

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone (CID 58164813) is 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone is O=C(Cc1c(F)cccc1F)c1cc2c(s1)-c1cc(-c3ncco3)ccc1CCC2.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone?
The InChIKey is WBBQZMGYUHVFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO2S/c25-19-5-2-6-20(26)18(19)13-21(28)22-12-15-4-1-3-14-7-8-16(24-27-9-10-29-24)11-17(14)23(15)30-22/h2,5-12H,1,3-4,13H2.
What are the key properties of 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone?
2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone has a molecular weight of 421.47 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-[13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone is sourced from PubChem (CID 58164813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).