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

C22H14BrN3O2S — CID 53095415

IUPAC2-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one
SMILESCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4cccc(Br)c4)n3)ccc21
InChIInChI=1S/C22H14BrN3O2S/c1-26-17-10-9-13(12-19(17)29-18-8-3-2-7-16(18)22(26)27)20-24-21(28-25-20)14-5-4-6-15(23)11-14/h2-12H,1H3
InChIKeyOOYFNKWENXXZQY-UHFFFAOYSA-N
MW464.34 g/mol
LogP5.91
Rot. Bonds2

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

2-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095415) has the molecular formula C22H14BrN3O2S and a molecular weight of 464.34 g/mol. Its IUPAC name is 2-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one
PubChem CID53095415
Molecular FormulaC22H14BrN3O2S
Molecular Weight464.34 g/mol
Exact Mass463.00
IUPAC Name2-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one
SMILESCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4cccc(Br)c4)n3)ccc21
InChIInChI=1S/C22H14BrN3O2S/c1-26-17-10-9-13(12-19(17)29-18-8-3-2-7-16(18)22(26)27)20-24-21(28-25-20)14-5-4-6-15(23)11-14/h2-12H,1H3
InChIKeyOOYFNKWENXXZQY-UHFFFAOYSA-N
XLogP5.91
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.34
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one (CID 53095415) is 2-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one is CN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4cccc(Br)c4)n3)ccc21.
What is the InChIKey of 2-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is OOYFNKWENXXZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN3O2S/c1-26-17-10-9-13(12-19(17)29-18-8-3-2-7-16(18)22(26)27)20-24-21(28-25-20)14-5-4-6-15(23)11-14/h2-12H,1H3.
What are the key properties of 2-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one?
2-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 464.34 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).