1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine

C15H14N2O2S — CID 135440745

IUPAC1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C15H14N2O2S/c1-11(12-7-3-2-4-8-12)16-15-13-9-5-6-10-14(13)20(18,19)17-15/h2-11H,1H3,(H,16,17)
InChIKeyLAILWTNJGPECKX-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.49
Rot. Bonds2

About 1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine

1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine (PubChem CID 135440745) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine.

Molecular Properties

Compound Name1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine
PubChem CID135440745
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C15H14N2O2S/c1-11(12-7-3-2-4-8-12)16-15-13-9-5-6-10-14(13)20(18,19)17-15/h2-11H,1H3,(H,16,17)
InChIKeyLAILWTNJGPECKX-UHFFFAOYSA-N
XLogP2.49
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine
CID 135925710
1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine
CID 135893857
1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine
CID 135665519
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid
CID 135794825
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 135901543
1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
CID 135907448
N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136755489
N-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136897960
N-(1-chloro-4-methylpentan-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136993455
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol
CID 137262068
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-propan-2-ylbutanamide
CID 135925775
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137266135

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine?
The IUPAC name of 1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine (CID 135440745) is 1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine.
What is the SMILES notation for 1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine?
The canonical SMILES for 1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine is CC(/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1.
What is the InChIKey of 1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine?
The InChIKey is LAILWTNJGPECKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-11(12-7-3-2-4-8-12)16-15-13-9-5-6-10-14(13)20(18,19)17-15/h2-11H,1H3,(H,16,17).
What are the key properties of 1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine?
1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine has a molecular weight of 286.36 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135440745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).