4-[2-fluoro-4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

C22H15F4N3O3S — CID 59804209

IUPAC4-[2-fluoro-4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(/C=C3\SC(N4CCOCC4)=NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C22H15F4N3O3S/c23-16-10-13(11-19-20(30)28-21(33-19)29-5-7-31-8-6-29)1-4-18(16)32-17-3-2-14(12-27)9-15(17)22(24,25)26/h1-4,9-11H,5-8H2/b19-11-
InChIKeyIERHINHAHFYZOZ-ODLFYWEKSA-N
MW477.44 g/mol
LogP4.81
Rot. Bonds3

About 4-[2-fluoro-4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

4-[2-fluoro-4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 59804209) has the molecular formula C22H15F4N3O3S and a molecular weight of 477.44 g/mol. Its IUPAC name is 4-[2-fluoro-4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-fluoro-4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID59804209
Molecular FormulaC22H15F4N3O3S
Molecular Weight477.44 g/mol
Exact Mass477.08
IUPAC Name4-[2-fluoro-4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(/C=C3\SC(N4CCOCC4)=NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C22H15F4N3O3S/c23-16-10-13(11-19-20(30)28-21(33-19)29-5-7-31-8-6-29)1-4-18(16)32-17-3-2-14(12-27)9-15(17)22(24,25)26/h1-4,9-11H,5-8H2/b19-11-
InChIKeyIERHINHAHFYZOZ-ODLFYWEKSA-N
XLogP4.81
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-fluoro-4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 59804209) is 4-[2-fluoro-4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-fluoro-4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-fluoro-4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(/C=C3\SC(N4CCOCC4)=NC3=O)cc2F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-fluoro-4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is IERHINHAHFYZOZ-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H15F4N3O3S/c23-16-10-13(11-19-20(30)28-21(33-19)29-5-7-31-8-6-29)1-4-18(16)32-17-3-2-14(12-27)9-15(17)22(24,25)26/h1-4,9-11H,5-8H2/b19-11-.
What are the key properties of 4-[2-fluoro-4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[2-fluoro-4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 477.44 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59804209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).