N-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine

C16H15FN2O3S — CID 136897960

IUPACN-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCOc1cccc(F)c1[C@H](C)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H15FN2O3S/c1-10(15-12(17)7-5-8-13(15)22-2)18-16-11-6-3-4-9-14(11)23(20,21)19-16/h3-10H,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyXOZXMAXKBKNMSU-JTQLQIEISA-N
MW334.37 g/mol
LogP2.63
Rot. Bonds3

About N-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine

N-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 136897960) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is N-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID136897960
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC NameN-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCOc1cccc(F)c1[C@H](C)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H15FN2O3S/c1-10(15-12(17)7-5-8-13(15)22-2)18-16-11-6-3-4-9-14(11)23(20,21)19-16/h3-10H,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyXOZXMAXKBKNMSU-JTQLQIEISA-N
XLogP2.63
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 135625180
1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine
CID 135893857
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135570408
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135597873
3-[[[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 136772625
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine
CID 137271886
[1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135582665
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766445
N-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137262111
3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid
CID 136995324
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide
CID 136934785
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]propan-2-amine
CID 115705454

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine (CID 136897960) is N-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine is COc1cccc(F)c1[C@H](C)/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is XOZXMAXKBKNMSU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-10(15-12(17)7-5-8-13(15)22-2)18-16-11-6-3-4-9-14(11)23(20,21)19-16/h3-10H,1-2H3,(H,18,19)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
N-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 334.37 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 136897960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).