5-[10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl]-1,2-oxazole

C19H9F3N2OS2 — CID 10250512

IUPAC5-[10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl]-1,2-oxazole
SMILESFC(F)(F)c1ccc2c(c1)Sc1ccccc1-c1sc(-c3ccno3)nc1-2
InChIInChI=1S/C19H9F3N2OS2/c20-19(21,22)10-5-6-11-15(9-10)26-14-4-2-1-3-12(14)17-16(11)24-18(27-17)13-7-8-23-25-13/h1-9H
InChIKeyJPJTZISAQMWABD-UHFFFAOYSA-N
MW402.42 g/mol
LogP6.62
Rot. Bonds1

About 5-[10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl]-1,2-oxazole

5-[10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl]-1,2-oxazole (PubChem CID 10250512) has the molecular formula C19H9F3N2OS2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 5-[10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-[10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl]-1,2-oxazole
PubChem CID10250512
Molecular FormulaC19H9F3N2OS2
Molecular Weight402.42 g/mol
Exact Mass402.01
IUPAC Name5-[10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl]-1,2-oxazole
SMILESFC(F)(F)c1ccc2c(c1)Sc1ccccc1-c1sc(-c3ccno3)nc1-2
InChIInChI=1S/C19H9F3N2OS2/c20-19(21,22)10-5-6-11-15(9-10)26-14-4-2-1-3-12(14)17-16(11)24-18(27-17)13-7-8-23-25-13/h1-9H
InChIKeyJPJTZISAQMWABD-UHFFFAOYSA-N
XLogP6.62
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl]-1,2-oxazole?
The IUPAC name of 5-[10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl]-1,2-oxazole (CID 10250512) is 5-[10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl]-1,2-oxazole.
What is the SMILES notation for 5-[10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl]-1,2-oxazole?
The canonical SMILES for 5-[10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl]-1,2-oxazole is FC(F)(F)c1ccc2c(c1)Sc1ccccc1-c1sc(-c3ccno3)nc1-2.
What is the InChIKey of 5-[10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl]-1,2-oxazole?
The InChIKey is JPJTZISAQMWABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F3N2OS2/c20-19(21,22)10-5-6-11-15(9-10)26-14-4-2-1-3-12(14)17-16(11)24-18(27-17)13-7-8-23-25-13/h1-9H.
What are the key properties of 5-[10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl]-1,2-oxazole?
5-[10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl]-1,2-oxazole has a molecular weight of 402.42 g/mol, XLogP of 6.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl]-1,2-oxazole is sourced from PubChem (CID 10250512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).