N-[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]-1,1-dioxo-1,2-benzothiazol-3-imine

C17H16ClFN2O2S — CID 137266318

IUPACN-[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCC(C)(C/N=C1\NS(=O)(=O)c2ccccc21)c1cccc(Cl)c1F
InChIInChI=1S/C17H16ClFN2O2S/c1-17(2,12-7-5-8-13(18)15(12)19)10-20-16-11-6-3-4-9-14(11)24(22,23)21-16/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyDCAOQMPBDAOVGF-UHFFFAOYSA-N
MW366.85 g/mol
LogP3.50
Rot. Bonds3

About N-[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]-1,1-dioxo-1,2-benzothiazol-3-imine

N-[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 137266318) has the molecular formula C17H16ClFN2O2S and a molecular weight of 366.85 g/mol. Its IUPAC name is N-[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID137266318
Molecular FormulaC17H16ClFN2O2S
Molecular Weight366.85 g/mol
Exact Mass366.06
IUPAC NameN-[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCC(C)(C/N=C1\NS(=O)(=O)c2ccccc21)c1cccc(Cl)c1F
InChIInChI=1S/C17H16ClFN2O2S/c1-17(2,12-7-5-8-13(18)15(12)19)10-20-16-11-6-3-4-9-14(11)24(22,23)21-16/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyDCAOQMPBDAOVGF-UHFFFAOYSA-N
XLogP3.50
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.50
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

2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol
CID 136713679
1,1-dioxo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1,2-benzothiazol-3-imine
CID 137268150
2,4-dichloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide
CID 137172438
1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 137263071
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
N-[[1-(2-methylpropyl)cyclopropyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137248306
N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401644
N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135783882
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylpropanamide
CID 135549192
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine
CID 137271886
2-(3-chloro-2-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 82805898
N-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride
CID 137081397

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]-1,1-dioxo-1,2-benzothiazol-3-imine (CID 137266318) is N-[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]-1,1-dioxo-1,2-benzothiazol-3-imine is CC(C)(C/N=C1\NS(=O)(=O)c2ccccc21)c1cccc(Cl)c1F.
What is the InChIKey of N-[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is DCAOQMPBDAOVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O2S/c1-17(2,12-7-5-8-13(18)15(12)19)10-20-16-11-6-3-4-9-14(11)24(22,23)21-16/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of N-[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
N-[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 366.85 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 137266318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).