[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] propanoate

C16H17N3O3S — CID 57209097

IUPAC[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] propanoate
SMILESCCC(=O)OC1=C(c2nnc(CC)o2)N(C)Sc2ccccc21
InChIInChI=1S/C16H17N3O3S/c1-4-12-17-18-16(21-12)14-15(22-13(20)5-2)10-8-6-7-9-11(10)23-19(14)3/h6-9H,4-5H2,1-3H3
InChIKeyZMYAWGZWSBJWAL-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.36
Rot. Bonds4

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

[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] propanoate (PubChem CID 57209097) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is [3-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] propanoate.

Molecular Properties

Compound Name[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] propanoate
PubChem CID57209097
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] propanoate
SMILESCCC(=O)OC1=C(c2nnc(CC)o2)N(C)Sc2ccccc21
InChIInChI=1S/C16H17N3O3S/c1-4-12-17-18-16(21-12)14-15(22-13(20)5-2)10-8-6-7-9-11(10)23-19(14)3/h6-9H,4-5H2,1-3H3
InChIKeyZMYAWGZWSBJWAL-UHFFFAOYSA-N
XLogP3.36
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of [3-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] propanoate?
The IUPAC name of [3-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] propanoate (CID 57209097) is [3-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] propanoate.
What is the SMILES notation for [3-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] propanoate?
The canonical SMILES for [3-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] propanoate is CCC(=O)OC1=C(c2nnc(CC)o2)N(C)Sc2ccccc21.
What is the InChIKey of [3-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] propanoate?
The InChIKey is ZMYAWGZWSBJWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-4-12-17-18-16(21-12)14-15(22-13(20)5-2)10-8-6-7-9-11(10)23-19(14)3/h6-9H,4-5H2,1-3H3.
What are the key properties of [3-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] propanoate?
[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] propanoate has a molecular weight of 331.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methyl-1,2-benzothiazin-4-yl] propanoate is sourced from PubChem (CID 57209097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).