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

C19H17FN4O4S — CID 8609144

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide
SMILESO=C(C1CCCCC1)N(N=Cc1ccc([N+](=O)[O-])o1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C19H17FN4O4S/c20-13-6-8-15-16(10-13)29-19(22-15)23(18(25)12-4-2-1-3-5-12)21-11-14-7-9-17(28-14)24(26)27/h6-12H,1-5H2
InChIKeyMGLXCOBWOSRJRN-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.88
Rot. Bonds5

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide (PubChem CID 8609144) has the molecular formula C19H17FN4O4S and a molecular weight of 416.43 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide
PubChem CID8609144
Molecular FormulaC19H17FN4O4S
Molecular Weight416.43 g/mol
Exact Mass416.10
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide
SMILESO=C(C1CCCCC1)N(N=Cc1ccc([N+](=O)[O-])o1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C19H17FN4O4S/c20-13-6-8-15-16(10-13)29-19(22-15)23(18(25)12-4-2-1-3-5-12)21-11-14-7-9-17(28-14)24(26)27/h6-12H,1-5H2
InChIKeyMGLXCOBWOSRJRN-UHFFFAOYSA-N
XLogP4.88
TPSA101.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
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

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-[(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-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 7543708
N-(1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 7543364
4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44944944
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-[(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]-3,5-dinitrobenzamide
CID 44943129
4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44946162
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenoxybenzamide
CID 44944981

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide (CID 8609144) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide is O=C(C1CCCCC1)N(N=Cc1ccc([N+](=O)[O-])o1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide?
The InChIKey is MGLXCOBWOSRJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4S/c20-13-6-8-15-16(10-13)29-19(22-15)23(18(25)12-4-2-1-3-5-12)21-11-14-7-9-17(28-14)24(26)27/h6-12H,1-5H2.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide has a molecular weight of 416.43 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide is sourced from PubChem (CID 8609144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).