N-(3-chloro-4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine

C13H8ClFN2O2S — CID 2301891

IUPACN-(3-chloro-4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccc(F)c(Cl)c2)c2ccccc21
InChIInChI=1S/C13H8ClFN2O2S/c14-10-7-8(5-6-11(10)15)16-13-9-3-1-2-4-12(9)20(18,19)17-13/h1-7H,(H,16,17)
InChIKeyFDROPICWSBAAEU-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.04
Rot. Bonds1

About N-(3-chloro-4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine

N-(3-chloro-4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 2301891) has the molecular formula C13H8ClFN2O2S and a molecular weight of 310.74 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID2301891
Molecular FormulaC13H8ClFN2O2S
Molecular Weight310.74 g/mol
Exact Mass310.00
IUPAC NameN-(3-chloro-4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccc(F)c(Cl)c2)c2ccccc21
InChIInChI=1S/C13H8ClFN2O2S/c14-10-7-8(5-6-11(10)15)16-13-9-3-1-2-4-12(9)20(18,19)17-13/h1-7H,(H,16,17)
InChIKeyFDROPICWSBAAEU-UHFFFAOYSA-N
XLogP3.04
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 847805
N-(3,4-dichlorophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzenesulfonamide
CID 17308266
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30427705
N-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 31676926
1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine
CID 716643
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 1194615
N-(3-chloro-4-fluorophenyl)pyridin-2-amine
CID 28829534
[(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30669023
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 31709657
3-chloro-4-fluoro-N-(3-fluorophenyl)aniline
CID 82536211
N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 725409
N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 119566915

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (CID 2301891) is N-(3-chloro-4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is O=S1(=O)N=C(Nc2ccc(F)c(Cl)c2)c2ccccc21.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is FDROPICWSBAAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O2S/c14-10-7-8(5-6-11(10)15)16-13-9-3-1-2-4-12(9)20(18,19)17-13/h1-7H,(H,16,17).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
N-(3-chloro-4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 310.74 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 2301891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).