2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one

C23H16BrN3O2S — CID 53095444

IUPAC2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccccc4Br)n3)ccc21
InChIInChI=1S/C23H16BrN3O2S/c1-2-27-18-12-11-14(13-20(18)30-19-10-6-4-8-16(19)23(27)28)21-25-22(29-26-21)15-7-3-5-9-17(15)24/h3-13H,2H2,1H3
InChIKeySGWRAEMHTUTTGQ-UHFFFAOYSA-N
MW478.37 g/mol
LogP6.30
Rot. Bonds3

About 2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one

2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095444) has the molecular formula C23H16BrN3O2S and a molecular weight of 478.37 g/mol. Its IUPAC name is 2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
PubChem CID53095444
Molecular FormulaC23H16BrN3O2S
Molecular Weight478.37 g/mol
Exact Mass477.01
IUPAC Name2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccccc4Br)n3)ccc21
InChIInChI=1S/C23H16BrN3O2S/c1-2-27-18-12-11-14(13-20(18)30-19-10-6-4-8-16(19)23(27)28)21-25-22(29-26-21)15-7-3-5-9-17(15)24/h3-13H,2H2,1H3
InChIKeySGWRAEMHTUTTGQ-UHFFFAOYSA-N
XLogP6.30
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.37
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one (CID 53095444) is 2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one is CCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccccc4Br)n3)ccc21.
What is the InChIKey of 2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is SGWRAEMHTUTTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3O2S/c1-2-27-18-12-11-14(13-20(18)30-19-10-6-4-8-16(19)23(27)28)21-25-22(29-26-21)15-7-3-5-9-17(15)24/h3-13H,2H2,1H3.
What are the key properties of 2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one?
2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 478.37 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).