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

C22H19FN4OS — CID 7974775

IUPAC4-[(Z)-[4-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N\n2c(-c3ccc(F)cc3)cs/c2=N\C[C@H]2CCCO2)cc1
InChIInChI=1S/C22H19FN4OS/c23-19-9-7-18(8-10-19)21-15-29-22(25-14-20-2-1-11-28-20)27(21)26-13-17-5-3-16(12-24)4-6-17/h3-10,13,15,20H,1-2,11,14H2/b25-22-,26-13-/t20-/m1/s1
InChIKeyBZQKEJJRYIEYTJ-PXNCLCJMSA-N
MW406.49 g/mol
LogP4.19
Rot. Bonds5

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

4-[(Z)-[4-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazol-3-yl]iminomethyl]benzonitrile (PubChem CID 7974775) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[(Z)-[4-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazol-3-yl]iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-[4-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazol-3-yl]iminomethyl]benzonitrile
PubChem CID7974775
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name4-[(Z)-[4-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N\n2c(-c3ccc(F)cc3)cs/c2=N\C[C@H]2CCCO2)cc1
InChIInChI=1S/C22H19FN4OS/c23-19-9-7-18(8-10-19)21-15-29-22(25-14-20-2-1-11-28-20)27(21)26-13-17-5-3-16(12-24)4-6-17/h3-10,13,15,20H,1-2,11,14H2/b25-22-,26-13-/t20-/m1/s1
InChIKeyBZQKEJJRYIEYTJ-PXNCLCJMSA-N
XLogP4.19
TPSA62.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 5218409
4-(4-bromophenyl)-3-[(4-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 5126572
4-(4-bromophenyl)-3-[(4-ethylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 4016060
4-(4-chlorophenyl)-3-[(4-ethoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 3480787
4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 7975619
(Z)-4-(3-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine
CID 8825792
N-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine
CID 5021468
3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 4969244
(Z)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-phenyl-1,3-thiazol-2-imine
CID 7974603
4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile
CID 23798582
(Z)-4-(2-fluorophenyl)-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
CID 7974672
4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 23963868

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The IUPAC name of 4-[(Z)-[4-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazol-3-yl]iminomethyl]benzonitrile (CID 7974775) is 4-[(Z)-[4-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazol-3-yl]iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-[4-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The canonical SMILES for 4-[(Z)-[4-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazol-3-yl]iminomethyl]benzonitrile is N#Cc1ccc(/C=N\n2c(-c3ccc(F)cc3)cs/c2=N\C[C@H]2CCCO2)cc1.
What is the InChIKey of 4-[(Z)-[4-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The InChIKey is BZQKEJJRYIEYTJ-PXNCLCJMSA-N. The full InChI is InChI=1S/C22H19FN4OS/c23-19-9-7-18(8-10-19)21-15-29-22(25-14-20-2-1-11-28-20)27(21)26-13-17-5-3-16(12-24)4-6-17/h3-10,13,15,20H,1-2,11,14H2/b25-22-,26-13-/t20-/m1/s1.
What are the key properties of 4-[(Z)-[4-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
4-[(Z)-[4-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazol-3-yl]iminomethyl]benzonitrile has a molecular weight of 406.49 g/mol, XLogP of 4.19, 5 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-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazol-3-yl]iminomethyl]benzonitrile is sourced from PubChem (CID 7974775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).