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

C23H18FN5O3S — CID 44943392

IUPAC4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCN(C)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C23H18FN5O3S/c1-27(2)18-10-5-16(6-11-18)22(30)28(23-26-20-12-7-17(24)13-21(20)33-23)25-14-15-3-8-19(9-4-15)29(31)32/h3-14H,1-2H3/b25-14+
InChIKeyYIJFKCGYZDVOAA-AFUMVMLFSA-N
MW463.49 g/mol
LogP5.09
Rot. Bonds6

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

4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 44943392) has the molecular formula C23H18FN5O3S and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
PubChem CID44943392
Molecular FormulaC23H18FN5O3S
Molecular Weight463.49 g/mol
Exact Mass463.11
IUPAC Name4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCN(C)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C23H18FN5O3S/c1-27(2)18-10-5-16(6-11-18)22(30)28(23-26-20-12-7-17(24)13-21(20)33-23)25-14-15-3-8-19(9-4-15)29(31)32/h3-14H,1-2H3/b25-14+
InChIKeyYIJFKCGYZDVOAA-AFUMVMLFSA-N
XLogP5.09
TPSA91.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 55.09
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

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
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 44943389
4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44943298
N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944532
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 44943387
3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944566
N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943412
4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 44943433
N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945829
4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44943712
3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944539

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (CID 44943392) is 4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is CN(C)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The InChIKey is YIJFKCGYZDVOAA-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18FN5O3S/c1-27(2)18-10-5-16(6-11-18)22(30)28(23-26-20-12-7-17(24)13-21(20)33-23)25-14-15-3-8-19(9-4-15)29(31)32/h3-14H,1-2H3/b25-14+.
What are the key properties of 4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 463.49 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44943392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).