2-(2,6-difluorophenyl)-1-[13-(1,3-thiazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone

C23H16F2N2OS2 — CID 58164767

IUPAC2-(2,6-difluorophenyl)-1-[13-(1,3-thiazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
SMILESO=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3nccs3)ccc1CCC2
InChIInChI=1S/C23H16F2N2OS2/c24-17-4-2-5-18(25)16(17)12-20(28)23-27-19-6-1-3-13-7-8-14(22-26-9-10-29-22)11-15(13)21(19)30-23/h2,4-5,7-11H,1,3,6,12H2
InChIKeyIEYGCLKRUNWBLD-UHFFFAOYSA-N
MW438.52 g/mol
LogP6.13
Rot. Bonds4

About 2-(2,6-difluorophenyl)-1-[13-(1,3-thiazol-2-yl)-3-thia-5-azatricyclo[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-thiazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone (PubChem CID 58164767) has the molecular formula C23H16F2N2OS2 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[13-(1,3-thiazol-2-yl)-3-thia-5-azatricyclo[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-thiazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
PubChem CID58164767
Molecular FormulaC23H16F2N2OS2
Molecular Weight438.52 g/mol
Exact Mass438.07
IUPAC Name2-(2,6-difluorophenyl)-1-[13-(1,3-thiazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
SMILESO=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3nccs3)ccc1CCC2
InChIInChI=1S/C23H16F2N2OS2/c24-17-4-2-5-18(25)16(17)12-20(28)23-27-19-6-1-3-13-7-8-14(22-26-9-10-29-22)11-15(13)21(19)30-23/h2,4-5,7-11H,1,3,6,12H2
InChIKeyIEYGCLKRUNWBLD-UHFFFAOYSA-N
XLogP6.13
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,6-difluorophenyl)-1-[13-(1,3-thiazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[13-(1,3-thiazol-2-yl)-3-thia-5-azatricyclo[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-thiazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone (CID 58164767) is 2-(2,6-difluorophenyl)-1-[13-(1,3-thiazol-2-yl)-3-thia-5-azatricyclo[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-thiazol-2-yl)-3-thia-5-azatricyclo[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-thiazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone is O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3nccs3)ccc1CCC2.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-[13-(1,3-thiazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone?
The InChIKey is IEYGCLKRUNWBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2OS2/c24-17-4-2-5-18(25)16(17)12-20(28)23-27-19-6-1-3-13-7-8-14(22-26-9-10-29-22)11-15(13)21(19)30-23/h2,4-5,7-11H,1,3,6,12H2.
What are the key properties of 2-(2,6-difluorophenyl)-1-[13-(1,3-thiazol-2-yl)-3-thia-5-azatricyclo[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-thiazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone has a molecular weight of 438.52 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-[13-(1,3-thiazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone is sourced from PubChem (CID 58164767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).