4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile

C20H17FN4OS — CID 7975619

IUPAC4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESCOCC/N=c1\scc(-c2ccc(F)cc2)n1/N=C\c1ccc(C#N)cc1
InChIInChI=1S/C20H17FN4OS/c1-26-11-10-23-20-25(24-13-16-4-2-15(12-22)3-5-16)19(14-27-20)17-6-8-18(21)9-7-17/h2-9,13-14H,10-11H2,1H3/b23-20-,24-13-
InChIKeyBYKCOLHTIRWFPS-IJEJUYEZSA-N
MW380.45 g/mol
LogP3.66
Rot. Bonds6

About 4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile

4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile (PubChem CID 7975619) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile
PubChem CID7975619
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESCOCC/N=c1\scc(-c2ccc(F)cc2)n1/N=C\c1ccc(C#N)cc1
InChIInChI=1S/C20H17FN4OS/c1-26-11-10-23-20-25(24-13-16-4-2-15(12-22)3-5-16)19(14-27-20)17-6-8-18(21)9-7-17/h2-9,13-14H,10-11H2,1H3/b23-20-,24-13-
InChIKeyBYKCOLHTIRWFPS-IJEJUYEZSA-N
XLogP3.66
TPSA62.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 6902479
3-[(2-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 2448034
4-[(Z)-[4-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 7974775
(Z)-3-[(Z)-(2,4-dimethylphenyl)methylideneamino]-4-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 7975591
(Z)-N-(2-methoxyethyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 7975500
4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile
CID 23798582
4-[[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 2457453
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 6906107
4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 23963868
(Z)-N-ethyl-3-[(Z)-(4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 7959628
(E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-thiophen-3-ylmethylideneamino]-1,3-thiazol-2-imine
CID 6905379
4-[[4-[4-(difluoromethoxy)phenyl]-2-(2-morpholin-4-ylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 2378657

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The IUPAC name of 4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile (CID 7975619) is 4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The canonical SMILES for 4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile is COCC/N=c1\scc(-c2ccc(F)cc2)n1/N=C\c1ccc(C#N)cc1.
What is the InChIKey of 4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The InChIKey is BYKCOLHTIRWFPS-IJEJUYEZSA-N. The full InChI is InChI=1S/C20H17FN4OS/c1-26-11-10-23-20-25(24-13-16-4-2-15(12-22)3-5-16)19(14-27-20)17-6-8-18(21)9-7-17/h2-9,13-14H,10-11H2,1H3/b23-20-,24-13-.
What are the key properties of 4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile has a molecular weight of 380.45 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile is sourced from PubChem (CID 7975619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).