1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine

C12H16N2O2S — CID 135907448

IUPAC1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
SMILESCCCC(C)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H16N2O2S/c1-3-6-9(2)13-12-10-7-4-5-8-11(10)17(15,16)14-12/h4-5,7-9H,3,6H2,1-2H3,(H,13,14)
InChIKeyGHNMZVWPMLWJLH-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.91
Rot. Bonds3

About 1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine

1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine (PubChem CID 135907448) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine.

Molecular Properties

Compound Name1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
PubChem CID135907448
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
SMILESCCCC(C)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H16N2O2S/c1-3-6-9(2)13-12-10-7-4-5-8-11(10)17(15,16)14-12/h4-5,7-9H,3,6H2,1-2H3,(H,13,14)
InChIKeyGHNMZVWPMLWJLH-UHFFFAOYSA-N
XLogP1.91
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.91
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

N-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137262111
N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136755489
N-(1-chloro-4-methylpentan-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136993455
1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine
CID 135440745
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol
CID 137262068
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
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-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid
CID 136942129
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
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine
CID 137271886

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine?
The IUPAC name of 1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine (CID 135907448) is 1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine.
What is the SMILES notation for 1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine?
The canonical SMILES for 1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine is CCCC(C)/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine?
The InChIKey is GHNMZVWPMLWJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-6-9(2)13-12-10-7-4-5-8-11(10)17(15,16)14-12/h4-5,7-9H,3,6H2,1-2H3,(H,13,14).
What are the key properties of 1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine?
1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine has a molecular weight of 252.34 g/mol, XLogP of 1.91, 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-pentan-2-yl-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135907448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).