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

C23H18FN3O2S — CID 44942876

IUPACN-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1ccc(/C=N/N(C(=O)c2ccccc2)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C23H18FN3O2S/c1-2-29-19-11-8-16(9-12-19)15-25-27(22(28)17-6-4-3-5-7-17)23-26-20-13-10-18(24)14-21(20)30-23/h3-15H,2H2,1H3/b25-15+
InChIKeyWPWLFYFOZJKQJV-MFKUBSTISA-N
MW419.48 g/mol
LogP5.51
Rot. Bonds6

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

N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44942876) has the molecular formula C23H18FN3O2S and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
PubChem CID44942876
Molecular FormulaC23H18FN3O2S
Molecular Weight419.48 g/mol
Exact Mass419.11
IUPAC NameN-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1ccc(/C=N/N(C(=O)c2ccccc2)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C23H18FN3O2S/c1-2-29-19-11-8-16(9-12-19)15-25-27(22(28)17-6-4-3-5-7-17)23-26-20-13-10-18(24)14-21(20)30-23/h3-15H,2H2,1H3/b25-15+
InChIKeyWPWLFYFOZJKQJV-MFKUBSTISA-N
XLogP5.51
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 44942945
4-ethoxy-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944690
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 44942947
3-chloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 44942918
4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 44943433
4-benzyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944147
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 44942903
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 44942699
4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945319
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 44945294
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-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (CID 44942876) is N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is CCOc1ccc(/C=N/N(C(=O)c2ccccc2)c2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is WPWLFYFOZJKQJV-MFKUBSTISA-N. The full InChI is InChI=1S/C23H18FN3O2S/c1-2-29-19-11-8-16(9-12-19)15-25-27(22(28)17-6-4-3-5-7-17)23-26-20-13-10-18(24)14-21(20)30-23/h3-15H,2H2,1H3/b25-15+.
What are the key properties of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 419.48 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44942876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).