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

C24H17F2NO2S — CID 58164827

IUPAC2-(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
SMILESO=C(Cc1c(F)cccc1F)c1cc2c(s1)-c1cc(-c3cnco3)ccc1CCC2
InChIInChI=1S/C24H17F2NO2S/c25-19-5-2-6-20(26)18(19)11-21(28)23-10-16-4-1-3-14-7-8-15(22-12-27-13-29-22)9-17(14)24(16)30-23/h2,5-10,12-13H,1,3-4,11H2
InChIKeyACOAKWYXCGAXDO-UHFFFAOYSA-N
MW421.47 g/mol
LogP6.26
Rot. Bonds4

About 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

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 (PubChem CID 58164827) 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-5-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-5-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
PubChem CID58164827
Molecular FormulaC24H17F2NO2S
Molecular Weight421.47 g/mol
Exact Mass421.09
IUPAC Name2-(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
SMILESO=C(Cc1c(F)cccc1F)c1cc2c(s1)-c1cc(-c3cnco3)ccc1CCC2
InChIInChI=1S/C24H17F2NO2S/c25-19-5-2-6-20(26)18(19)11-21(28)23-10-16-4-1-3-14-7-8-15(22-12-27-13-29-22)9-17(14)24(16)30-23/h2,5-10,12-13H,1,3-4,11H2
InChIKeyACOAKWYXCGAXDO-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-5-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-(3-oxazol-5-yl-phenyl)-thiophen-2-yl]-benzamide
CID 58703376
5-[5-(1,3-oxazol-5-yl)thiophen-2-yl]-3H-2-benzofuran-1-one
CID 57390865
5-[4-[2-(1-Naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carbonitrile
CID 177374138
5-[4-[2-(1-Naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carboxylic acid
CID 177374139
2,6-difluoro-N-[4-[2-methyl-5-(1,3-oxazol-5-yl)thiophen-3-yl]phenyl]benzamide
CID 24875414
2-(2,6-Difluorophenyl)-1-[13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
CID 58164660
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
3,5-difluoro-N-[5-[2-methyl-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]pyridine-4-carboxamide
CID 58703399
N-(2,6-difluorophenyl)-13-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
CID 59737983
N-(2,6-difluorophenyl)-13-(1,3-oxazol-2-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
CID 68404441
N-(2,6-difluorophenyl)-13-(1,3-oxazol-5-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
CID 68404551
2-fluoro-6-methyl-N-[4-[2-methyl-5-(1,3-oxazol-5-yl)thiophen-3-yl]phenyl]benzamide
CID 70957496

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1c(F)cccc1F)c1cc2c(s1)-c1cc(-c3cnco3)ccc1CCC2.
What is the InChIKey of 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?
The InChIKey is ACOAKWYXCGAXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO2S/c25-19-5-2-6-20(26)18(19)11-21(28)23-10-16-4-1-3-14-7-8-15(22-12-27-13-29-22)9-17(14)24(16)30-23/h2,5-10,12-13H,1,3-4,11H2.
What are the key properties of 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?
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 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-5-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 58164827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).