N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide

C23H18FN3OS — CID 44942772

IUPACN-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(F)cc3s2)c(C)c1
InChIInChI=1S/C23H18FN3OS/c1-15-8-10-19(16(2)12-15)22(28)27(25-14-17-6-4-3-5-7-17)23-26-20-11-9-18(24)13-21(20)29-23/h3-14H,1-2H3/b25-14+
InChIKeyCKCMDEWURQGJAF-AFUMVMLFSA-N
MW403.48 g/mol
LogP5.73
Rot. Bonds4

About N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide

N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide (PubChem CID 44942772) has the molecular formula C23H18FN3OS and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
PubChem CID44942772
Molecular FormulaC23H18FN3OS
Molecular Weight403.48 g/mol
Exact Mass403.12
IUPAC NameN-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(F)cc3s2)c(C)c1
InChIInChI=1S/C23H18FN3OS/c1-15-8-10-19(16(2)12-15)22(28)27(25-14-17-6-4-3-5-7-17)23-26-20-11-9-18(24)13-21(20)29-23/h3-14H,1-2H3/b25-14+
InChIKeyCKCMDEWURQGJAF-AFUMVMLFSA-N
XLogP5.73
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.73
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)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide
CID 44943293
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44942692
N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44943891
4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 44943433
3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944443
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 44942712
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 44942699
4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44943298
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 7543493
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-oxochromene-3-carboxamide
CID 44943270

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide?
The IUPAC name of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide (CID 44942772) is N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide?
The canonical SMILES for N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide is Cc1ccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(F)cc3s2)c(C)c1.
What is the InChIKey of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide?
The InChIKey is CKCMDEWURQGJAF-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18FN3OS/c1-15-8-10-19(16(2)12-15)22(28)27(25-14-17-6-4-3-5-7-17)23-26-20-11-9-18(24)13-21(20)29-23/h3-14H,1-2H3/b25-14+.
What are the key properties of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide?
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide has a molecular weight of 403.48 g/mol, XLogP of 5.73, 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)-2,4-dimethylbenzamide is sourced from PubChem (CID 44942772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).