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

C13H17ClN2O2S — CID 136993455

IUPACN-(1-chloro-4-methylpentan-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCC(C)C(CCCl)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H17ClN2O2S/c1-9(2)11(7-8-14)15-13-10-5-3-4-6-12(10)19(17,18)16-13/h3-6,9,11H,7-8H2,1-2H3,(H,15,16)
InChIKeyNJWFIKMNWOJWHK-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.38
Rot. Bonds4

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

N-(1-chloro-4-methylpentan-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 136993455) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID136993455
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC NameN-(1-chloro-4-methylpentan-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCC(C)C(CCCl)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H17ClN2O2S/c1-9(2)11(7-8-14)15-13-10-5-3-4-6-12(10)19(17,18)16-13/h3-6,9,11H,7-8H2,1-2H3,(H,15,16)
InChIKeyNJWFIKMNWOJWHK-UHFFFAOYSA-N
XLogP2.38
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.38
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
1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine
CID 135440745
N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136755489
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid
CID 135794825
N-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137262111
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]butan-1-ol
CID 137262068
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-propan-2-ylbutanamide
CID 135925775
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
N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 137024784
(2-amino-2-oxoethyl) (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135597948

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine (CID 136993455) is N-(1-chloro-4-methylpentan-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-(1-chloro-4-methylpentan-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-(1-chloro-4-methylpentan-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine is CC(C)C(CCCl)/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(1-chloro-4-methylpentan-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is NJWFIKMNWOJWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-9(2)11(7-8-14)15-13-10-5-3-4-6-12(10)19(17,18)16-13/h3-6,9,11H,7-8H2,1-2H3,(H,15,16).
What are the key properties of N-(1-chloro-4-methylpentan-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine?
N-(1-chloro-4-methylpentan-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 300.81 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 136993455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).