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

C22H14FN3O2S — CID 53034934

IUPAC2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one
SMILESCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccc(F)cc4)n3)ccc21
InChIInChI=1S/C22H14FN3O2S/c1-26-17-11-8-14(12-19(17)29-18-5-3-2-4-16(18)22(26)27)20-24-21(28-25-20)13-6-9-15(23)10-7-13/h2-12H,1H3
InChIKeyDISKCWBYOSCRQF-UHFFFAOYSA-N
MW403.44 g/mol
LogP5.28
Rot. Bonds2

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

2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one (PubChem CID 53034934) has the molecular formula C22H14FN3O2S and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one
PubChem CID53034934
Molecular FormulaC22H14FN3O2S
Molecular Weight403.44 g/mol
Exact Mass403.08
IUPAC Name2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one
SMILESCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccc(F)cc4)n3)ccc21
InChIInChI=1S/C22H14FN3O2S/c1-26-17-11-8-14(12-19(17)29-18-5-3-2-4-16(18)22(26)27)20-24-21(28-25-20)13-6-9-15(23)10-7-13/h2-12H,1H3
InChIKeyDISKCWBYOSCRQF-UHFFFAOYSA-N
XLogP5.28
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one (CID 53034934) is 2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one is CN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccc(F)cc4)n3)ccc21.
What is the InChIKey of 2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is DISKCWBYOSCRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3O2S/c1-26-17-11-8-14(12-19(17)29-18-5-3-2-4-16(18)22(26)27)20-24-21(28-25-20)13-6-9-15(23)10-7-13/h2-12H,1H3.
What are the key properties of 2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one?
2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 403.44 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53034934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).