4-(1,2-benzothiazol-4-yloxy)-3-fluoroaniline;1,2-difluoro-4-nitrobenzene

C19H12F3N3O3S — CID 158842039

IUPAC4-(1,2-benzothiazol-4-yloxy)-3-fluoroaniline;1,2-difluoro-4-nitrobenzene
SMILESNc1ccc(Oc2cccc3sncc23)c(F)c1.O=[N+]([O-])c1ccc(F)c(F)c1
InChIInChI=1S/C13H9FN2OS.C6H3F2NO2/c14-10-6-8(15)4-5-12(10)17-11-2-1-3-13-9(11)7-16-18-13;7-5-2-1-4(9(10)11)3-6(5)8/h1-7H,15H2;1-3H
InChIKeyIYJBWYXLZLQADY-UHFFFAOYSA-N
MW419.38 g/mol
LogP5.68
Rot. Bonds3

About 4-(1,2-benzothiazol-4-yloxy)-3-fluoroaniline;1,2-difluoro-4-nitrobenzene

4-(1,2-benzothiazol-4-yloxy)-3-fluoroaniline;1,2-difluoro-4-nitrobenzene (PubChem CID 158842039) has the molecular formula C19H12F3N3O3S and a molecular weight of 419.38 g/mol. Its IUPAC name is 4-(1,2-benzothiazol-4-yloxy)-3-fluoroaniline;1,2-difluoro-4-nitrobenzene.

Molecular Properties

Compound Name4-(1,2-benzothiazol-4-yloxy)-3-fluoroaniline;1,2-difluoro-4-nitrobenzene
PubChem CID158842039
Molecular FormulaC19H12F3N3O3S
Molecular Weight419.38 g/mol
Exact Mass419.06
IUPAC Name4-(1,2-benzothiazol-4-yloxy)-3-fluoroaniline;1,2-difluoro-4-nitrobenzene
SMILESNc1ccc(Oc2cccc3sncc23)c(F)c1.O=[N+]([O-])c1ccc(F)c(F)c1
InChIInChI=1S/C13H9FN2OS.C6H3F2NO2/c14-10-6-8(15)4-5-12(10)17-11-2-1-3-13-9(11)7-16-18-13;7-5-2-1-4(9(10)11)3-6(5)8/h1-7H,15H2;1-3H
InChIKeyIYJBWYXLZLQADY-UHFFFAOYSA-N
XLogP5.68
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.38
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-(1,2-benzothiazol-4-yloxy)-3-fluoroaniline;1,2-difluoro-4-nitrobenzene?
The IUPAC name of 4-(1,2-benzothiazol-4-yloxy)-3-fluoroaniline;1,2-difluoro-4-nitrobenzene (CID 158842039) is 4-(1,2-benzothiazol-4-yloxy)-3-fluoroaniline;1,2-difluoro-4-nitrobenzene.
What is the SMILES notation for 4-(1,2-benzothiazol-4-yloxy)-3-fluoroaniline;1,2-difluoro-4-nitrobenzene?
The canonical SMILES for 4-(1,2-benzothiazol-4-yloxy)-3-fluoroaniline;1,2-difluoro-4-nitrobenzene is Nc1ccc(Oc2cccc3sncc23)c(F)c1.O=[N+]([O-])c1ccc(F)c(F)c1.
What is the InChIKey of 4-(1,2-benzothiazol-4-yloxy)-3-fluoroaniline;1,2-difluoro-4-nitrobenzene?
The InChIKey is IYJBWYXLZLQADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2OS.C6H3F2NO2/c14-10-6-8(15)4-5-12(10)17-11-2-1-3-13-9(11)7-16-18-13;7-5-2-1-4(9(10)11)3-6(5)8/h1-7H,15H2;1-3H.
What are the key properties of 4-(1,2-benzothiazol-4-yloxy)-3-fluoroaniline;1,2-difluoro-4-nitrobenzene?
4-(1,2-benzothiazol-4-yloxy)-3-fluoroaniline;1,2-difluoro-4-nitrobenzene has a molecular weight of 419.38 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-benzothiazol-4-yloxy)-3-fluoroaniline;1,2-difluoro-4-nitrobenzene is sourced from PubChem (CID 158842039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).