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

C27H18FN3O2S — CID 44942750

IUPACN-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
SMILESO=C(c1cccc(Oc2ccccc2)c1)N(/N=C/c1ccccc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C27H18FN3O2S/c28-21-14-15-24-25(17-21)34-27(30-24)31(29-18-19-8-3-1-4-9-19)26(32)20-10-7-13-23(16-20)33-22-11-5-2-6-12-22/h1-18H/b29-18+
InChIKeyJTEJWPQPHHKFQJ-RDRPBHBLSA-N
MW467.53 g/mol
LogP6.91
Rot. Bonds6

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

N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide (PubChem CID 44942750) has the molecular formula C27H18FN3O2S and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
PubChem CID44942750
Molecular FormulaC27H18FN3O2S
Molecular Weight467.53 g/mol
Exact Mass467.11
IUPAC NameN-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
SMILESO=C(c1cccc(Oc2ccccc2)c1)N(/N=C/c1ccccc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C27H18FN3O2S/c28-21-14-15-24-25(17-21)34-27(30-24)31(29-18-19-8-3-1-4-9-19)26(32)20-10-7-13-23(16-20)33-22-11-5-2-6-12-22/h1-18H/b29-18+
InChIKeyJTEJWPQPHHKFQJ-RDRPBHBLSA-N
XLogP6.91
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 56.91
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-methoxybenzamide
CID 44942697
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 44942945
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-methylbenzamide
CID 44942686
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 44942717
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44942692
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 44942712
4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 44943433
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 44942876
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-phenoxybenzamide
CID 44942160
N-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 44942714
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-phenoxybenzamide?
The IUPAC name of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide (CID 44942750) is N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide?
The canonical SMILES for N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide is O=C(c1cccc(Oc2ccccc2)c1)N(/N=C/c1ccccc1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide?
The InChIKey is JTEJWPQPHHKFQJ-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H18FN3O2S/c28-21-14-15-24-25(17-21)34-27(30-24)31(29-18-19-8-3-1-4-9-19)26(32)20-10-7-13-23(16-20)33-22-11-5-2-6-12-22/h1-18H/b29-18+.
What are the key properties of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide?
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide has a molecular weight of 467.53 g/mol, XLogP of 6.91, 6 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-phenoxybenzamide is sourced from PubChem (CID 44942750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).