N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide

C22H16FN3O2S — CID 44942697

IUPACN-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(F)cc3s2)c1
InChIInChI=1S/C22H16FN3O2S/c1-28-18-9-5-8-16(12-18)21(27)26(24-14-15-6-3-2-4-7-15)22-25-19-11-10-17(23)13-20(19)29-22/h2-14H,1H3/b24-14+
InChIKeyLFQNJKCUWXEWBZ-ZVHZXABRSA-N
MW405.45 g/mol
LogP5.12
Rot. Bonds5

About N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide

N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide (PubChem CID 44942697) has the molecular formula C22H16FN3O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
PubChem CID44942697
Molecular FormulaC22H16FN3O2S
Molecular Weight405.45 g/mol
Exact Mass405.09
IUPAC NameN-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(F)cc3s2)c1
InChIInChI=1S/C22H16FN3O2S/c1-28-18-9-5-8-16(12-18)21(27)26(24-14-15-6-3-2-4-7-15)22-25-19-11-10-17(23)13-20(19)29-22/h2-14H,1H3/b24-14+
InChIKeyLFQNJKCUWXEWBZ-ZVHZXABRSA-N
XLogP5.12
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.12
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)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 44942699
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 44942750
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 44942712
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 44942686
N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945856
3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944446
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 44942717
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 44942945
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)-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 44943579
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44942692
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 44946006

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide?
The IUPAC name of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide (CID 44942697) is N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide?
The canonical SMILES for N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide is COc1cccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(F)cc3s2)c1.
What is the InChIKey of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide?
The InChIKey is LFQNJKCUWXEWBZ-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H16FN3O2S/c1-28-18-9-5-8-16(12-18)21(27)26(24-14-15-6-3-2-4-7-15)22-25-19-11-10-17(23)13-20(19)29-22/h2-14H,1H3/b24-14+.
What are the key properties of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide?
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide has a molecular weight of 405.45 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide is sourced from PubChem (CID 44942697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).