N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide

C25H15FN4O3S — CID 44943387

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
SMILESO=C(c1cccc2ccccc12)N(/N=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C25H15FN4O3S/c26-18-10-13-22-23(14-18)34-25(28-22)29(27-15-16-8-11-19(12-9-16)30(32)33)24(31)21-7-3-5-17-4-1-2-6-20(17)21/h1-15H/b27-15+
InChIKeyAFXADPXCQYFHOT-JFLMPSFJSA-N
MW470.49 g/mol
LogP6.18
Rot. Bonds5

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide (PubChem CID 44943387) has the molecular formula C25H15FN4O3S and a molecular weight of 470.49 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
PubChem CID44943387
Molecular FormulaC25H15FN4O3S
Molecular Weight470.49 g/mol
Exact Mass470.08
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
SMILESO=C(c1cccc2ccccc12)N(/N=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C25H15FN4O3S/c26-18-10-13-22-23(14-18)34-25(28-22)29(27-15-16-8-11-19(12-9-16)30(32)33)24(31)21-7-3-5-17-4-1-2-6-20(17)21/h1-15H/b27-15+
InChIKeyAFXADPXCQYFHOT-JFLMPSFJSA-N
XLogP6.18
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943412
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide
CID 44943293
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 44943389
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 44943579
4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943392
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943335
4-(dimethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943343
(E)-3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]prop-2-enamide
CID 44943373
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 44942738
N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944532
4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 44943433
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44942692

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide (CID 44943387) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide is O=C(c1cccc2ccccc12)N(/N=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide?
The InChIKey is AFXADPXCQYFHOT-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H15FN4O3S/c26-18-10-13-22-23(14-18)34-25(28-22)29(27-15-16-8-11-19(12-9-16)30(32)33)24(31)21-7-3-5-17-4-1-2-6-20(17)21/h1-15H/b27-15+.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide has a molecular weight of 470.49 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide is sourced from PubChem (CID 44943387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).