6-fluoro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine

C12H7FN4O3S — CID 87413708

IUPAC6-fluoro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc(/C=N\Nc2nc3ccc(F)cc3s2)o1
InChIInChI=1S/C12H7FN4O3S/c13-7-1-3-9-10(5-7)21-12(15-9)16-14-6-8-2-4-11(20-8)17(18)19/h1-6H,(H,15,16)/b14-6-
InChIKeyFHPQUQVXLOAWKY-NSIKDUERSA-N
MW306.28 g/mol
LogP3.38
Rot. Bonds4

About 6-fluoro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine

6-fluoro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 87413708) has the molecular formula C12H7FN4O3S and a molecular weight of 306.28 g/mol. Its IUPAC name is 6-fluoro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-fluoro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID87413708
Molecular FormulaC12H7FN4O3S
Molecular Weight306.28 g/mol
Exact Mass306.02
IUPAC Name6-fluoro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc(/C=N\Nc2nc3ccc(F)cc3s2)o1
InChIInChI=1S/C12H7FN4O3S/c13-7-1-3-9-10(5-7)21-12(15-9)16-14-6-8-2-4-11(20-8)17(18)19/h1-6H,(H,15,16)/b14-6-
InChIKeyFHPQUQVXLOAWKY-NSIKDUERSA-N
XLogP3.38
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-nitrofuran-2-yl)methylideneamino]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 86664230
4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44943712
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide
CID 8609144
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]furan-2-carboxamide
CID 7543519
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44943789
N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-6-methyl-1,3-benzothiazol-2-amine
CID 71677334
4-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]quinolin-2-amine
CID 6248090
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3123698
4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44943798
N'-(1,3-benzothiazol-2-yl)-5-nitrofuran-2-carbohydrazide;6-chloro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine;6-chloro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-benzothiazol-2-amine;N'-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carbohydrazide;6-nitro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine;6-nitro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-benzothiazol-2-amine
CID 172985455
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]pyridin-2-amine
CID 5339902
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-fluoro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine (CID 87413708) is 6-fluoro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-fluoro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-fluoro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine is O=[N+]([O-])c1ccc(/C=N\Nc2nc3ccc(F)cc3s2)o1.
What is the InChIKey of 6-fluoro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is FHPQUQVXLOAWKY-NSIKDUERSA-N. The full InChI is InChI=1S/C12H7FN4O3S/c13-7-1-3-9-10(5-7)21-12(15-9)16-14-6-8-2-4-11(20-8)17(18)19/h1-6H,(H,15,16)/b14-6-.
What are the key properties of 6-fluoro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine?
6-fluoro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 306.28 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 87413708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).