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

C21H14BrN3O3S — CID 53030977

IUPAC2-[5-(5-bromofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccc(Br)o4)n3)ccc21
InChIInChI=1S/C21H14BrN3O3S/c1-2-25-14-8-7-12(19-23-20(28-24-19)15-9-10-18(22)27-15)11-17(14)29-16-6-4-3-5-13(16)21(25)26/h3-11H,2H2,1H3
InChIKeyBOPMNDPELSZHAR-UHFFFAOYSA-N
MW468.33 g/mol
LogP5.89
Rot. Bonds3

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

2-[5-(5-bromofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one (PubChem CID 53030977) has the molecular formula C21H14BrN3O3S and a molecular weight of 468.33 g/mol. Its IUPAC name is 2-[5-(5-bromofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-[5-(5-bromofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
PubChem CID53030977
Molecular FormulaC21H14BrN3O3S
Molecular Weight468.33 g/mol
Exact Mass466.99
IUPAC Name2-[5-(5-bromofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccc(Br)o4)n3)ccc21
InChIInChI=1S/C21H14BrN3O3S/c1-2-25-14-8-7-12(19-23-20(28-24-19)15-9-10-18(22)27-15)11-17(14)29-16-6-4-3-5-13(16)21(25)26/h3-11H,2H2,1H3
InChIKeyBOPMNDPELSZHAR-UHFFFAOYSA-N
XLogP5.89
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.33
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-bromofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-[5-(5-bromofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one (CID 53030977) is 2-[5-(5-bromofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-[5-(5-bromofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-[5-(5-bromofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one is CCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccc(Br)o4)n3)ccc21.
What is the InChIKey of 2-[5-(5-bromofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is BOPMNDPELSZHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O3S/c1-2-25-14-8-7-12(19-23-20(28-24-19)15-9-10-18(22)27-15)11-17(14)29-16-6-4-3-5-13(16)21(25)26/h3-11H,2H2,1H3.
What are the key properties of 2-[5-(5-bromofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one?
2-[5-(5-bromofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 468.33 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-bromofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53030977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).