4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile

C22H17F4N3O4S — CID 25016572

IUPAC4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCN(CC(O)CO)C1=NC(=O)/C(=C/c2ccc(Oc3ccc(C#N)cc3C(F)(F)F)c(F)c2)S1
InChIInChI=1S/C22H17F4N3O4S/c1-29(10-14(31)11-30)21-28-20(32)19(34-21)8-12-2-5-18(16(23)7-12)33-17-4-3-13(9-27)6-15(17)22(24,25)26/h2-8,14,30-31H,10-11H2,1H3/b19-8-
InChIKeyVJQOPAPPXUFNGR-UWVJOHFNSA-N
MW495.45 g/mol
LogP3.76
Rot. Bonds6

About 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 25016572) has the molecular formula C22H17F4N3O4S and a molecular weight of 495.45 g/mol. Its IUPAC name is 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID25016572
Molecular FormulaC22H17F4N3O4S
Molecular Weight495.45 g/mol
Exact Mass495.09
IUPAC Name4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCN(CC(O)CO)C1=NC(=O)/C(=C/c2ccc(Oc3ccc(C#N)cc3C(F)(F)F)c(F)c2)S1
InChIInChI=1S/C22H17F4N3O4S/c1-29(10-14(31)11-30)21-28-20(32)19(34-21)8-12-2-5-18(16(23)7-12)33-17-4-3-13(9-27)6-15(17)22(24,25)26/h2-8,14,30-31H,10-11H2,1H3/b19-8-
InChIKeyVJQOPAPPXUFNGR-UWVJOHFNSA-N
XLogP3.76
TPSA106.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 25016315
4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 25016317
1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 25016575
(5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-hydroxypiperidin-1-yl)-1,3-thiazol-4-one
CID 25016831
4-[4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 25017088
1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 25017089
1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 25017091
1-[(5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 59804146
4-[4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 59804149
4-[4-[(Z)-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 59804155
(5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 59804160
4-[2-fluoro-4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 59804173

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile (CID 25016572) is 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile is CN(CC(O)CO)C1=NC(=O)/C(=C/c2ccc(Oc3ccc(C#N)cc3C(F)(F)F)c(F)c2)S1.
What is the InChIKey of 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is VJQOPAPPXUFNGR-UWVJOHFNSA-N. The full InChI is InChI=1S/C22H17F4N3O4S/c1-29(10-14(31)11-30)21-28-20(32)19(34-21)8-12-2-5-18(16(23)7-12)33-17-4-3-13(9-27)6-15(17)22(24,25)26/h2-8,14,30-31H,10-11H2,1H3/b19-8-.
What are the key properties of 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 495.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 25016572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).