[2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] acetate

C22H29N3O3S — CID 57048277

IUPAC[2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] acetate
SMILESCCCCCCCCCc1nnc(C2=C(OC(C)=O)c3ccccc3SN2C)o1
InChIInChI=1S/C22H29N3O3S/c1-4-5-6-7-8-9-10-15-19-23-24-22(28-19)20-21(27-16(2)26)17-13-11-12-14-18(17)29-25(20)3/h11-14H,4-10,15H2,1-3H3
InChIKeyWKOIACQITKYALO-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.70
Rot. Bonds10

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

[2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] acetate (PubChem CID 57048277) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is [2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] acetate.

Molecular Properties

Compound Name[2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] acetate
PubChem CID57048277
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name[2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] acetate
SMILESCCCCCCCCCc1nnc(C2=C(OC(C)=O)c3ccccc3SN2C)o1
InChIInChI=1S/C22H29N3O3S/c1-4-5-6-7-8-9-10-15-19-23-24-22(28-19)20-21(27-16(2)26)17-13-11-12-14-18(17)29-25(20)3/h11-14H,4-10,15H2,1-3H3
InChIKeyWKOIACQITKYALO-UHFFFAOYSA-N
XLogP5.70
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] acetate?
The IUPAC name of [2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] acetate (CID 57048277) is [2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] acetate.
What is the SMILES notation for [2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] acetate?
The canonical SMILES for [2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] acetate is CCCCCCCCCc1nnc(C2=C(OC(C)=O)c3ccccc3SN2C)o1.
What is the InChIKey of [2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] acetate?
The InChIKey is WKOIACQITKYALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-4-5-6-7-8-9-10-15-19-23-24-22(28-19)20-21(27-16(2)26)17-13-11-12-14-18(17)29-25(20)3/h11-14H,4-10,15H2,1-3H3.
What are the key properties of [2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] acetate?
[2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] acetate has a molecular weight of 415.56 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(5-nonyl-1,3,4-oxadiazol-2-yl)-1,2-benzothiazin-4-yl] acetate is sourced from PubChem (CID 57048277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).