1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine

C21H18N2O2S — CID 135925710

IUPAC1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine
SMILESC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H18N2O2S/c1-15(16-11-13-18(14-12-16)17-7-3-2-4-8-17)22-21-19-9-5-6-10-20(19)26(24,25)23-21/h2-15H,1H3,(H,22,23)/t15-/m1/s1
InChIKeyDADZKYCABDIXMW-OAHLLOKOSA-N
MW362.45 g/mol
LogP4.15
Rot. Bonds3

About 1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine

1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine (PubChem CID 135925710) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine.

Molecular Properties

Compound Name1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine
PubChem CID135925710
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine
SMILESC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H18N2O2S/c1-15(16-11-13-18(14-12-16)17-7-3-2-4-8-17)22-21-19-9-5-6-10-20(19)26(24,25)23-21/h2-15H,1H3,(H,22,23)/t15-/m1/s1
InChIKeyDADZKYCABDIXMW-OAHLLOKOSA-N
XLogP4.15
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.15
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-(1-phenylethyl)-1,2-benzothiazol-3-imine
CID 135440745
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
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-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137266135
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 135901543
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
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

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine?
The IUPAC name of 1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine (CID 135925710) is 1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine.
What is the SMILES notation for 1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine?
The canonical SMILES for 1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine is C[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine?
The InChIKey is DADZKYCABDIXMW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-15(16-11-13-18(14-12-16)17-7-3-2-4-8-17)22-21-19-9-5-6-10-20(19)26(24,25)23-21/h2-15H,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of 1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine?
1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine has a molecular weight of 362.45 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135925710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).