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

C17H9FN4O5S — CID 7543519

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]furan-2-carboxamide
SMILESO=C(c1ccco1)N(/N=C\c1ccc([N+](=O)[O-])o1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C17H9FN4O5S/c18-10-3-5-12-14(8-10)28-17(20-12)21(16(23)13-2-1-7-26-13)19-9-11-4-6-15(27-11)22(24)25/h1-9H/b19-9-
InChIKeyAPUJEUDNZVISTO-OCKHKDLRSA-N
MW400.35 g/mol
LogP4.21
Rot. Bonds5

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]furan-2-carboxamide (PubChem CID 7543519) has the molecular formula C17H9FN4O5S and a molecular weight of 400.35 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]furan-2-carboxamide
PubChem CID7543519
Molecular FormulaC17H9FN4O5S
Molecular Weight400.35 g/mol
Exact Mass400.03
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]furan-2-carboxamide
SMILESO=C(c1ccco1)N(/N=C\c1ccc([N+](=O)[O-])o1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C17H9FN4O5S/c18-10-3-5-12-14(8-10)28-17(20-12)21(16(23)13-2-1-7-26-13)19-9-11-4-6-15(27-11)22(24)25/h1-9H/b19-9-
InChIKeyAPUJEUDNZVISTO-OCKHKDLRSA-N
XLogP4.21
TPSA114.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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-[(E)-furan-2-ylmethylideneamino]-3,5-dinitrobenzamide
CID 44943129
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44943789
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide
CID 8609144
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)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 7543364
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide
CID 7543438
N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 44944654
3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44946142
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)benzamide
CID 44943088
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(4-nitrophenyl)prop-2-enamide
CID 44943099
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide
CID 30707728

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]furan-2-carboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]furan-2-carboxamide (CID 7543519) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]furan-2-carboxamide is O=C(c1ccco1)N(/N=C\c1ccc([N+](=O)[O-])o1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]furan-2-carboxamide?
The InChIKey is APUJEUDNZVISTO-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H9FN4O5S/c18-10-3-5-12-14(8-10)28-17(20-12)21(16(23)13-2-1-7-26-13)19-9-11-4-6-15(27-11)22(24)25/h1-9H/b19-9-.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]furan-2-carboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]furan-2-carboxamide has a molecular weight of 400.35 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 7543519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).