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

C22H15F4N3O3S — CID 59804201

IUPAC4-[2-fluoro-4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(/C=C3\SC(N4CCC(O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C22H15F4N3O3S/c23-16-8-12(9-19-20(31)28-21(33-19)29-6-5-14(30)11-29)1-4-18(16)32-17-3-2-13(10-27)7-15(17)22(24,25)26/h1-4,7-9,14,30H,5-6,11H2/b19-9-
InChIKeyUOMOHGQOUHEBBT-OCKHKDLRSA-N
MW477.44 g/mol
LogP4.55
Rot. Bonds3

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

4-[2-fluoro-4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 59804201) has the molecular formula C22H15F4N3O3S and a molecular weight of 477.44 g/mol. Its IUPAC name is 4-[2-fluoro-4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-fluoro-4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID59804201
Molecular FormulaC22H15F4N3O3S
Molecular Weight477.44 g/mol
Exact Mass477.08
IUPAC Name4-[2-fluoro-4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(/C=C3\SC(N4CCC(O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C22H15F4N3O3S/c23-16-8-12(9-19-20(31)28-21(33-19)29-6-5-14(30)11-29)1-4-18(16)32-17-3-2-13(10-27)7-15(17)22(24,25)26/h1-4,7-9,14,30H,5-6,11H2/b19-9-
InChIKeyUOMOHGQOUHEBBT-OCKHKDLRSA-N
XLogP4.55
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
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-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-fluoro-4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 59804201) is 4-[2-fluoro-4-[(Z)-[2-(3-hydroxypyrrolidin-1-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-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-fluoro-4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(/C=C3\SC(N4CCC(O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-fluoro-4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is UOMOHGQOUHEBBT-OCKHKDLRSA-N. The full InChI is InChI=1S/C22H15F4N3O3S/c23-16-8-12(9-19-20(31)28-21(33-19)29-6-5-14(30)11-29)1-4-18(16)32-17-3-2-13(10-27)7-15(17)22(24,25)26/h1-4,7-9,14,30H,5-6,11H2/b19-9-.
What are the key properties of 4-[2-fluoro-4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[2-fluoro-4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 477.44 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59804201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).