[2-ethyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] benzoate

C25H19N3O3S — CID 57278075

IUPAC[2-ethyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] benzoate
SMILESCCN1Sc2ccccc2C(OC(=O)c2ccccc2)=C1c1nnc(-c2ccccc2)o1
InChIInChI=1S/C25H19N3O3S/c1-2-28-21(24-27-26-23(31-24)17-11-5-3-6-12-17)22(19-15-9-10-16-20(19)32-28)30-25(29)18-13-7-4-8-14-18/h3-16H,2H2,1H3
InChIKeyOTYOAIWUJAAUHI-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.76
Rot. Bonds5

About [2-ethyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] benzoate

[2-ethyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] benzoate (PubChem CID 57278075) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is [2-ethyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] benzoate.

Molecular Properties

Compound Name[2-ethyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] benzoate
PubChem CID57278075
Molecular FormulaC25H19N3O3S
Molecular Weight441.51 g/mol
Exact Mass441.11
IUPAC Name[2-ethyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] benzoate
SMILESCCN1Sc2ccccc2C(OC(=O)c2ccccc2)=C1c1nnc(-c2ccccc2)o1
InChIInChI=1S/C25H19N3O3S/c1-2-28-21(24-27-26-23(31-24)17-11-5-3-6-12-17)22(19-15-9-10-16-20(19)32-28)30-25(29)18-13-7-4-8-14-18/h3-16H,2H2,1H3
InChIKeyOTYOAIWUJAAUHI-UHFFFAOYSA-N
XLogP5.76
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-3-(2H-tetrazol-5-yl)-1,2-benzothiazin-4-yl] benzoate
CID 57004372
ethyl 2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 54008795
(1-oxo-1-phenylpropan-2-yl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 11837743
[(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 9172253
2-ethyl-1,1-dioxo-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1λ6,2-benzothiazin-4-ol
CID 135838381
[(1R)-2-ethoxy-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 27276566
N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 661234
[4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate
CID 102597311
1-(4-ethylphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 50827438
phenacyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 7302224
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(5-phenyl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate
CID 2728910
ethane;2-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
CID 144770943

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] benzoate?
The IUPAC name of [2-ethyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] benzoate (CID 57278075) is [2-ethyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] benzoate.
What is the SMILES notation for [2-ethyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] benzoate?
The canonical SMILES for [2-ethyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] benzoate is CCN1Sc2ccccc2C(OC(=O)c2ccccc2)=C1c1nnc(-c2ccccc2)o1.
What is the InChIKey of [2-ethyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] benzoate?
The InChIKey is OTYOAIWUJAAUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S/c1-2-28-21(24-27-26-23(31-24)17-11-5-3-6-12-17)22(19-15-9-10-16-20(19)32-28)30-25(29)18-13-7-4-8-14-18/h3-16H,2H2,1H3.
What are the key properties of [2-ethyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] benzoate?
[2-ethyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] benzoate has a molecular weight of 441.51 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] benzoate is sourced from PubChem (CID 57278075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).