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

C22H13F4N3OS — CID 44942717

IUPACN-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(c1cccc(C(F)(F)F)c1)N(/N=C/c1ccccc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C22H13F4N3OS/c23-17-9-10-18-19(12-17)31-21(28-18)29(27-13-14-5-2-1-3-6-14)20(30)15-7-4-8-16(11-15)22(24,25)26/h1-13H/b27-13+
InChIKeyKXENIWRXRMXDHP-UVHMKAGCSA-N
MW443.43 g/mol
LogP6.14
Rot. Bonds4

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

N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide (PubChem CID 44942717) has the molecular formula C22H13F4N3OS and a molecular weight of 443.43 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
PubChem CID44942717
Molecular FormulaC22H13F4N3OS
Molecular Weight443.43 g/mol
Exact Mass443.07
IUPAC NameN-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(c1cccc(C(F)(F)F)c1)N(/N=C/c1ccccc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C22H13F4N3OS/c23-17-9-10-18-19(12-17)31-21(28-18)29(27-13-14-5-2-1-3-6-14)20(30)15-7-4-8-16(11-15)22(24,25)26/h1-13H/b27-13+
InChIKeyKXENIWRXRMXDHP-UVHMKAGCSA-N
XLogP6.14
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 56.14
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-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 44942686
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(trifluoromethyl)benzamide
CID 44943088
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)-4-phenylbenzamide
CID 44942692
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 44942697
4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 44943433
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 44942028
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 44943643
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)-3,5-dimethoxybenzamide
CID 44942699
N-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 44942714
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 44942772

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide (CID 44942717) is N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide is O=C(c1cccc(C(F)(F)F)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-(trifluoromethyl)benzamide?
The InChIKey is KXENIWRXRMXDHP-UVHMKAGCSA-N. The full InChI is InChI=1S/C22H13F4N3OS/c23-17-9-10-18-19(12-17)31-21(28-18)29(27-13-14-5-2-1-3-6-14)20(30)15-7-4-8-16(11-15)22(24,25)26/h1-13H/b27-13+.
What are the key properties of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide?
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 443.43 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 44942717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).