N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine

C13H8FN3O2S — CID 56575673

IUPACN-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(Nc3ccc(F)cc3)sc2c1
InChIInChI=1S/C13H8FN3O2S/c14-8-1-3-9(4-2-8)15-13-16-11-6-5-10(17(18)19)7-12(11)20-13/h1-7H,(H,15,16)
InChIKeyXWVHMDVSGXZPAL-UHFFFAOYSA-N
MW289.29 g/mol
LogP4.09
Rot. Bonds3

About N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine

N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine (PubChem CID 56575673) has the molecular formula C13H8FN3O2S and a molecular weight of 289.29 g/mol. Its IUPAC name is N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
PubChem CID56575673
Molecular FormulaC13H8FN3O2S
Molecular Weight289.29 g/mol
Exact Mass289.03
IUPAC NameN-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(Nc3ccc(F)cc3)sc2c1
InChIInChI=1S/C13H8FN3O2S/c14-8-1-3-9(4-2-8)15-13-16-11-6-5-10(17(18)19)7-12(11)20-13/h1-7H,(H,15,16)
InChIKeyXWVHMDVSGXZPAL-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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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine (CID 56575673) is N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine is O=[N+]([O-])c1ccc2nc(Nc3ccc(F)cc3)sc2c1.
What is the InChIKey of N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine?
The InChIKey is XWVHMDVSGXZPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O2S/c14-8-1-3-9(4-2-8)15-13-16-11-6-5-10(17(18)19)7-12(11)20-13/h1-7H,(H,15,16).
What are the key properties of N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine?
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-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-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 56575673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).