4-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

C23H15FN4O2S — CID 44945865

IUPAC4-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc2nc(N(/N=C/c3ccc(F)cc3)C(=O)c3ccc(C#N)cc3)sc2c1
InChIInChI=1S/C23H15FN4O2S/c1-30-19-10-11-20-21(12-19)31-23(27-20)28(26-14-16-4-8-18(24)9-5-16)22(29)17-6-2-15(13-25)3-7-17/h2-12,14H,1H3/b26-14+
InChIKeyXJAXIDSCGGTKKY-VULFUBBASA-N
MW430.46 g/mol
LogP5.00
Rot. Bonds5

About 4-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

4-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44945865) has the molecular formula C23H15FN4O2S and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID44945865
Molecular FormulaC23H15FN4O2S
Molecular Weight430.46 g/mol
Exact Mass430.09
IUPAC Name4-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc2nc(N(/N=C/c3ccc(F)cc3)C(=O)c3ccc(C#N)cc3)sc2c1
InChIInChI=1S/C23H15FN4O2S/c1-30-19-10-11-20-21(12-19)31-23(27-20)28(26-14-16-4-8-18(24)9-5-16)22(29)17-6-2-15(13-25)3-7-17/h2-12,14H,1H3/b26-14+
InChIKeyXJAXIDSCGGTKKY-VULFUBBASA-N
XLogP5.00
TPSA78.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945856
N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942313
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936
N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16822064
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943335
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 44945943
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 44946006
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44943597
4-[bis(2-methylpropyl)sulfamoyl]-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945883
4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945319
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 44945294

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 44945865) is 4-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is COc1ccc2nc(N(/N=C/c3ccc(F)cc3)C(=O)c3ccc(C#N)cc3)sc2c1.
What is the InChIKey of 4-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is XJAXIDSCGGTKKY-VULFUBBASA-N. The full InChI is InChI=1S/C23H15FN4O2S/c1-30-19-10-11-20-21(12-19)31-23(27-20)28(26-14-16-4-8-18(24)9-5-16)22(29)17-6-2-15(13-25)3-7-17/h2-12,14H,1H3/b26-14+.
What are the key properties of 4-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
4-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 430.46 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44945865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).