N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-imine

C18H22N3O3S+ — CID 135753643

IUPACN-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\C[C@H](c2ccco2)[NH+]2CCCCC2)c2ccccc21
InChIInChI=1S/C18H21N3O3S/c22-25(23)17-9-3-2-7-14(17)18(20-25)19-13-15(16-8-6-12-24-16)21-10-4-1-5-11-21/h2-3,6-9,12,15H,1,4-5,10-11,13H2,(H,19,20)/p+1/t15-/m1/s1
InChIKeyDGCJVFVMPOMEKJ-OAHLLOKOSA-O
MW360.46 g/mol
LogP1.13
Rot. Bonds4

About N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-imine

N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 135753643) has the molecular formula C18H22N3O3S+ and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID135753643
Molecular FormulaC18H22N3O3S+
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC NameN-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\C[C@H](c2ccco2)[NH+]2CCCCC2)c2ccccc21
InChIInChI=1S/C18H21N3O3S/c22-25(23)17-9-3-2-7-14(17)18(20-25)19-13-15(16-8-6-12-24-16)21-10-4-1-5-11-21/h2-3,6-9,12,15H,1,4-5,10-11,13H2,(H,19,20)/p+1/t15-/m1/s1
InChIKeyDGCJVFVMPOMEKJ-OAHLLOKOSA-O
XLogP1.13
TPSA76.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-imine (CID 135753643) is N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-imine is O=S1(=O)N/C(=N\C[C@H](c2ccco2)[NH+]2CCCCC2)c2ccccc21.
What is the InChIKey of N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is DGCJVFVMPOMEKJ-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H21N3O3S/c22-25(23)17-9-3-2-7-14(17)18(20-25)19-13-15(16-8-6-12-24-16)21-10-4-1-5-11-21/h2-3,6-9,12,15H,1,4-5,10-11,13H2,(H,19,20)/p+1/t15-/m1/s1.
What are the key properties of N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 360.46 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135753643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).