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

C26H18FN3O2S — CID 44943579

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide
SMILESCOc1ccc(/C=N/N(C(=O)c2cccc3ccccc23)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C26H18FN3O2S/c1-32-20-12-9-17(10-13-20)16-28-30(26-29-23-14-11-19(27)15-24(23)33-26)25(31)22-8-4-6-18-5-2-3-7-21(18)22/h2-16H,1H3/b28-16+
InChIKeyOOBWGPHQIKRESN-LQKURTRISA-N
MW455.51 g/mol
LogP6.28
Rot. Bonds5

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide (PubChem CID 44943579) has the molecular formula C26H18FN3O2S and a molecular weight of 455.51 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide
PubChem CID44943579
Molecular FormulaC26H18FN3O2S
Molecular Weight455.51 g/mol
Exact Mass455.11
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide
SMILESCOc1ccc(/C=N/N(C(=O)c2cccc3ccccc23)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C26H18FN3O2S/c1-32-20-12-9-17(10-13-20)16-28-30(26-29-23-14-11-19(27)15-24(23)33-26)25(31)22-8-4-6-18-5-2-3-7-21(18)22/h2-16H,1H3/b28-16+
InChIKeyOOBWGPHQIKRESN-LQKURTRISA-N
XLogP6.28
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 56.28
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-(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-methoxyphenyl)methylideneamino]-3-oxobenzo[f]chromene-2-carboxamide
CID 44943568
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 44943387
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 44942697
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 44944153
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 44942699
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514
N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943412
N-[(E)-(4-ethoxyphenyl)methylideneamino]-2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945387
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 44942876
N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945856
2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44945485

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide (CID 44943579) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide is COc1ccc(/C=N/N(C(=O)c2cccc3ccccc23)c2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide?
The InChIKey is OOBWGPHQIKRESN-LQKURTRISA-N. The full InChI is InChI=1S/C26H18FN3O2S/c1-32-20-12-9-17(10-13-20)16-28-30(26-29-23-14-11-19(27)15-24(23)33-26)25(31)22-8-4-6-18-5-2-3-7-21(18)22/h2-16H,1H3/b28-16+.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide is sourced from PubChem (CID 44943579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).