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

C26H18FN3OS — CID 44943293

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide
SMILESCc1ccc(/C=N/N(C(=O)c2cccc3ccccc23)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C26H18FN3OS/c1-17-9-11-18(12-10-17)16-28-30(26-29-23-14-13-20(27)15-24(23)32-26)25(31)22-8-4-6-19-5-2-3-7-21(19)22/h2-16H,1H3/b28-16+
InChIKeyYRAGFIXMORBKDC-LQKURTRISA-N
MW439.52 g/mol
LogP6.58
Rot. Bonds4

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide (PubChem CID 44943293) has the molecular formula C26H18FN3OS and a molecular weight of 439.52 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide
PubChem CID44943293
Molecular FormulaC26H18FN3OS
Molecular Weight439.52 g/mol
Exact Mass439.12
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide
SMILESCc1ccc(/C=N/N(C(=O)c2cccc3ccccc23)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C26H18FN3OS/c1-17-9-11-18(12-10-17)16-28-30(26-29-23-14-13-20(27)15-24(23)32-26)25(31)22-8-4-6-19-5-2-3-7-21(19)22/h2-16H,1H3/b28-16+
InChIKeyYRAGFIXMORBKDC-LQKURTRISA-N
XLogP6.58
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 44943579
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 44943387
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 44944153
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-oxochromene-3-carboxamide
CID 44943270
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 44942772
3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944443
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 7543493
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 44942686
2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944523
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514
4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44943298
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-methylphenyl)methylideneamino]naphthalene-1-carboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide (CID 44943293) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide is Cc1ccc(/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-methylphenyl)methylideneamino]naphthalene-1-carboxamide?
The InChIKey is YRAGFIXMORBKDC-LQKURTRISA-N. The full InChI is InChI=1S/C26H18FN3OS/c1-17-9-11-18(12-10-17)16-28-30(26-29-23-14-13-20(27)15-24(23)32-26)25(31)22-8-4-6-19-5-2-3-7-21(19)22/h2-16H,1H3/b28-16+.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide is sourced from PubChem (CID 44943293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).