5-ethyl-2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one

C24H16F3N3O2S — CID 53095466

IUPAC5-ethyl-2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccccc4C(F)(F)F)n3)ccc21
InChIInChI=1S/C24H16F3N3O2S/c1-2-30-18-12-11-14(13-20(18)33-19-10-6-4-8-16(19)23(30)31)21-28-22(32-29-21)15-7-3-5-9-17(15)24(25,26)27/h3-13H,2H2,1H3
InChIKeyBVLHBJWWULTXKL-UHFFFAOYSA-N
MW467.47 g/mol
LogP6.55
Rot. Bonds3

About 5-ethyl-2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one

5-ethyl-2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095466) has the molecular formula C24H16F3N3O2S and a molecular weight of 467.47 g/mol. Its IUPAC name is 5-ethyl-2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-ethyl-2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
PubChem CID53095466
Molecular FormulaC24H16F3N3O2S
Molecular Weight467.47 g/mol
Exact Mass467.09
IUPAC Name5-ethyl-2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccccc4C(F)(F)F)n3)ccc21
InChIInChI=1S/C24H16F3N3O2S/c1-2-30-18-12-11-14(13-20(18)33-19-10-6-4-8-16(19)23(30)31)21-28-22(32-29-21)15-7-3-5-9-17(15)24(25,26)27/h3-13H,2H2,1H3
InChIKeyBVLHBJWWULTXKL-UHFFFAOYSA-N
XLogP6.55
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-ethyl-2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (CID 53095466) is 5-ethyl-2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-ethyl-2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-ethyl-2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is CCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccccc4C(F)(F)F)n3)ccc21.
What is the InChIKey of 5-ethyl-2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is BVLHBJWWULTXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O2S/c1-2-30-18-12-11-14(13-20(18)33-19-10-6-4-8-16(19)23(30)31)21-28-22(32-29-21)15-7-3-5-9-17(15)24(25,26)27/h3-13H,2H2,1H3.
What are the key properties of 5-ethyl-2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
5-ethyl-2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 467.47 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).