N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine

C11H12F2N2O3S — CID 136886325

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\CCOCC(F)F)c2ccccc21
InChIInChI=1S/C11H12F2N2O3S/c12-10(13)7-18-6-5-14-11-8-3-1-2-4-9(8)19(16,17)15-11/h1-4,10H,5-7H2,(H,14,15)
InChIKeyQPMFARFDJCMMOA-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.01
Rot. Bonds5

About N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine

N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 136886325) has the molecular formula C11H12F2N2O3S and a molecular weight of 290.29 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID136886325
Molecular FormulaC11H12F2N2O3S
Molecular Weight290.29 g/mol
Exact Mass290.05
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\CCOCC(F)F)c2ccccc21
InChIInChI=1S/C11H12F2N2O3S/c12-10(13)7-18-6-5-14-11-8-3-1-2-4-9(8)19(16,17)15-11/h1-4,10H,5-7H2,(H,14,15)
InChIKeyQPMFARFDJCMMOA-UHFFFAOYSA-N
XLogP1.01
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136818972
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methylpropanoate
CID 135404021
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol
CID 136794774
3-methylbutyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935777
N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401644
N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137262358
2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714183
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate
CID 135428340
N-[3-(4-methoxyphenyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137263088
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide
CID 135569579
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine (CID 136886325) is N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine is O=S1(=O)N/C(=N\CCOCC(F)F)c2ccccc21.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is QPMFARFDJCMMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3S/c12-10(13)7-18-6-5-14-11-8-3-1-2-4-9(8)19(16,17)15-11/h1-4,10H,5-7H2,(H,14,15).
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 290.29 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 136886325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).