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

C24H18BrN3O2S — CID 53095446

IUPAC2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2Sc2cc(-c3noc(Cc4ccc(Br)cc4)n3)ccc21
InChIInChI=1S/C24H18BrN3O2S/c1-2-28-19-12-9-16(14-21(19)31-20-6-4-3-5-18(20)24(28)29)23-26-22(30-27-23)13-15-7-10-17(25)11-8-15/h3-12,14H,2,13H2,1H3
InChIKeyPNSJEHAJKJBTRP-UHFFFAOYSA-N
MW492.40 g/mol
LogP6.22
Rot. Bonds4

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

2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095446) has the molecular formula C24H18BrN3O2S and a molecular weight of 492.40 g/mol. Its IUPAC name is 2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
PubChem CID53095446
Molecular FormulaC24H18BrN3O2S
Molecular Weight492.40 g/mol
Exact Mass491.03
IUPAC Name2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2Sc2cc(-c3noc(Cc4ccc(Br)cc4)n3)ccc21
InChIInChI=1S/C24H18BrN3O2S/c1-2-28-19-12-9-16(14-21(19)31-20-6-4-3-5-18(20)24(28)29)23-26-22(30-27-23)13-15-7-10-17(25)11-8-15/h3-12,14H,2,13H2,1H3
InChIKeyPNSJEHAJKJBTRP-UHFFFAOYSA-N
XLogP6.22
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.40
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one (CID 53095446) is 2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one is CCN1C(=O)c2ccccc2Sc2cc(-c3noc(Cc4ccc(Br)cc4)n3)ccc21.
What is the InChIKey of 2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is PNSJEHAJKJBTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O2S/c1-2-28-19-12-9-16(14-21(19)31-20-6-4-3-5-18(20)24(28)29)23-26-22(30-27-23)13-15-7-10-17(25)11-8-15/h3-12,14H,2,13H2,1H3.
What are the key properties of 2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one?
2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 492.40 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).