N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine

C13H8FN3O2S — CID 112840865

IUPACN-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccc3ncsc3c2)c(F)c1
InChIInChI=1S/C13H8FN3O2S/c14-10-6-9(17(18)19)2-4-11(10)16-8-1-3-12-13(5-8)20-7-15-12/h1-7,16H
InChIKeyVPJQOUIWKVIMFX-UHFFFAOYSA-N
MW289.29 g/mol
LogP4.09
Rot. Bonds3

About N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine

N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine (PubChem CID 112840865) has the molecular formula C13H8FN3O2S and a molecular weight of 289.29 g/mol. Its IUPAC name is N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine
PubChem CID112840865
Molecular FormulaC13H8FN3O2S
Molecular Weight289.29 g/mol
Exact Mass289.03
IUPAC NameN-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccc3ncsc3c2)c(F)c1
InChIInChI=1S/C13H8FN3O2S/c14-10-6-9(17(18)19)2-4-11(10)16-8-1-3-12-13(5-8)20-7-15-12/h1-7,16H
InChIKeyVPJQOUIWKVIMFX-UHFFFAOYSA-N
XLogP4.09
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840853
N-(2-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840854
N-(2-fluoro-4-nitrophenyl)pyridin-4-amine
CID 157044044
4-(1,3-benzothiazol-6-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 112840855
4-(1,3-benzothiazol-6-ylamino)-2-fluorobenzonitrile
CID 107805491
2-N-(1,3-benzothiazol-6-yl)-4-fluorobenzene-1,2-diamine
CID 107802777
1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine
CID 107802773
(4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate
CID 59671611
1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 107802771
2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 107802835
1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine
CID 12685915
N'-(2,4-dinitrophenyl)-1,3-benzothiazole-6-carbohydrazide
CID 167771264

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine?
The IUPAC name of N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine (CID 112840865) is N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine is O=[N+]([O-])c1ccc(Nc2ccc3ncsc3c2)c(F)c1.
What is the InChIKey of N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine?
The InChIKey is VPJQOUIWKVIMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O2S/c14-10-6-9(17(18)19)2-4-11(10)16-8-1-3-12-13(5-8)20-7-15-12/h1-7,16H.
What are the key properties of N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine?
N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine has a molecular weight of 289.29 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 112840865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).