N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine

C12H15BrN2O2S — CID 136755489

IUPACN-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCC(Br)CC(C)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H15BrN2O2S/c1-8(13)7-9(2)14-12-10-5-3-4-6-11(10)18(16,17)15-12/h3-6,8-9H,7H2,1-2H3,(H,14,15)
InChIKeyCVAPSJMLNPUQOD-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.29
Rot. Bonds3

About N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine

N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 136755489) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID136755489
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC NameN-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCC(Br)CC(C)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H15BrN2O2S/c1-8(13)7-9(2)14-12-10-5-3-4-6-11(10)18(16,17)15-12/h3-6,8-9H,7H2,1-2H3,(H,14,15)
InChIKeyCVAPSJMLNPUQOD-UHFFFAOYSA-N
XLogP2.29
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
CID 135907448
N-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137262111
1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine
CID 135440745
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
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-[(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
N-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide
CID 136933026
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 135889060

Frequently Asked Questions

What is the IUPAC name of N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine (CID 136755489) is N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine is CC(Br)CC(C)/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is CVAPSJMLNPUQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-8(13)7-9(2)14-12-10-5-3-4-6-11(10)18(16,17)15-12/h3-6,8-9H,7H2,1-2H3,(H,14,15).
What are the key properties of N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine?
N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 331.24 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 136755489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).