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

C24H21FN4OS — CID 44943298

IUPAC4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
SMILESCc1ccc(/C=N/N(C(=O)c2ccc(N(C)C)cc2)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C24H21FN4OS/c1-16-4-6-17(7-5-16)15-26-29(23(30)18-8-11-20(12-9-18)28(2)3)24-27-21-13-10-19(25)14-22(21)31-24/h4-15H,1-3H3/b26-15+
InChIKeyXBTUYDBMCUIFRZ-CVKSISIWSA-N
MW432.52 g/mol
LogP5.49
Rot. Bonds5

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

4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide (PubChem CID 44943298) has the molecular formula C24H21FN4OS and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
PubChem CID44943298
Molecular FormulaC24H21FN4OS
Molecular Weight432.52 g/mol
Exact Mass432.14
IUPAC Name4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
SMILESCc1ccc(/C=N/N(C(=O)c2ccc(N(C)C)cc2)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C24H21FN4OS/c1-16-4-6-17(7-5-16)15-26-29(23(30)18-8-11-20(12-9-18)28(2)3)24-27-21-13-10-19(25)14-22(21)31-24/h4-15H,1-3H3/b26-15+
InChIKeyXBTUYDBMCUIFRZ-CVKSISIWSA-N
XLogP5.49
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.49
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-(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-nitrophenyl)methylideneamino]benzamide
CID 44943392
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 44943300
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
4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 44943433
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44942692
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide
CID 44943293
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936
3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944627
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 4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide (CID 44943298) is 4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide is Cc1ccc(/C=N/N(C(=O)c2ccc(N(C)C)cc2)c2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
The InChIKey is XBTUYDBMCUIFRZ-CVKSISIWSA-N. The full InChI is InChI=1S/C24H21FN4OS/c1-16-4-6-17(7-5-16)15-26-29(23(30)18-8-11-20(12-9-18)28(2)3)24-27-21-13-10-19(25)14-22(21)31-24/h4-15H,1-3H3/b26-15+.
What are the key properties of 4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide has a molecular weight of 432.52 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44943298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).