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

C23H16FN3O2S — CID 53034951

IUPAC5-ethyl-2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4cccc(F)c4)n3)ccc21
InChIInChI=1S/C23H16FN3O2S/c1-2-27-18-11-10-14(13-20(18)30-19-9-4-3-8-17(19)23(27)28)21-25-22(29-26-21)15-6-5-7-16(24)12-15/h3-13H,2H2,1H3
InChIKeyAPXXFSFQCWVWJH-UHFFFAOYSA-N
MW417.47 g/mol
LogP5.67
Rot. Bonds3

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

5-ethyl-2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (PubChem CID 53034951) has the molecular formula C23H16FN3O2S and a molecular weight of 417.47 g/mol. Its IUPAC name is 5-ethyl-2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-ethyl-2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
PubChem CID53034951
Molecular FormulaC23H16FN3O2S
Molecular Weight417.47 g/mol
Exact Mass417.09
IUPAC Name5-ethyl-2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4cccc(F)c4)n3)ccc21
InChIInChI=1S/C23H16FN3O2S/c1-2-27-18-11-10-14(13-20(18)30-19-9-4-3-8-17(19)23(27)28)21-25-22(29-26-21)15-6-5-7-16(24)12-15/h3-13H,2H2,1H3
InChIKeyAPXXFSFQCWVWJH-UHFFFAOYSA-N
XLogP5.67
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.67
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-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-ethyl-2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (CID 53034951) is 5-ethyl-2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-ethyl-2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-ethyl-2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is CCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4cccc(F)c4)n3)ccc21.
What is the InChIKey of 5-ethyl-2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is APXXFSFQCWVWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O2S/c1-2-27-18-11-10-14(13-20(18)30-19-9-4-3-8-17(19)23(27)28)21-25-22(29-26-21)15-6-5-7-16(24)12-15/h3-13H,2H2,1H3.
What are the key properties of 5-ethyl-2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
5-ethyl-2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 417.47 g/mol, XLogP of 5.67, 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-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53034951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).