4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine

C21H19ClFN3OS — CID 5218409

IUPAC4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
SMILESFc1ccc(C=Nn2c(-c3ccc(Cl)cc3)cs/c2=N\CC2CCCO2)cc1
InChIInChI=1S/C21H19ClFN3OS/c22-17-7-5-16(6-8-17)20-14-28-21(24-13-19-2-1-11-27-19)26(20)25-12-15-3-9-18(23)10-4-15/h3-10,12,14,19H,1-2,11,13H2/b24-21-,25-12?
InChIKeySGUQIUPSLMFTQG-LAQSFASPSA-N
MW415.92 g/mol
LogP4.97
Rot. Bonds5

About 4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine

4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine (PubChem CID 5218409) has the molecular formula C21H19ClFN3OS and a molecular weight of 415.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
PubChem CID5218409
Molecular FormulaC21H19ClFN3OS
Molecular Weight415.92 g/mol
Exact Mass415.09
IUPAC Name4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
SMILESFc1ccc(C=Nn2c(-c3ccc(Cl)cc3)cs/c2=N\CC2CCCO2)cc1
InChIInChI=1S/C21H19ClFN3OS/c22-17-7-5-16(6-8-17)20-14-28-21(24-13-19-2-1-11-27-19)26(20)25-12-15-3-9-18(23)10-4-15/h3-10,12,14,19H,1-2,11,13H2/b24-21-,25-12?
InChIKeySGUQIUPSLMFTQG-LAQSFASPSA-N
XLogP4.97
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-[4-(4-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 7974775
4-(4-chlorophenyl)-3-[(4-ethoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 3480787
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
N-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine
CID 5021468
(Z)-4-(3-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine
CID 8825792
(Z)-4-(2-fluorophenyl)-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
CID 7974672
(Z)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-phenyl-1,3-thiazol-2-imine
CID 7974603
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)-(5-methylfuran-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine
CID 6599706
(Z)-4-(2-fluorophenyl)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
CID 7974688
(Z)-N-ethyl-3-[(Z)-(4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 7959628

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine (CID 5218409) is 4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine is Fc1ccc(C=Nn2c(-c3ccc(Cl)cc3)cs/c2=N\CC2CCCO2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?
The InChIKey is SGUQIUPSLMFTQG-LAQSFASPSA-N. The full InChI is InChI=1S/C21H19ClFN3OS/c22-17-7-5-16(6-8-17)20-14-28-21(24-13-19-2-1-11-27-19)26(20)25-12-15-3-9-18(23)10-4-15/h3-10,12,14,19H,1-2,11,13H2/b24-21-,25-12?.
What are the key properties of 4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine?
4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine has a molecular weight of 415.92 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[(4-fluorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 5218409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).