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

C23H18F3N3O4S — CID 59804149

IUPAC4-[4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(N3CCC(O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C23H18F3N3O4S/c1-32-19-9-13(10-20-21(31)28-22(34-20)29-7-6-15(30)12-29)2-5-18(19)33-17-4-3-14(11-27)8-16(17)23(24,25)26/h2-5,8-10,15,30H,6-7,12H2,1H3/b20-10-
InChIKeyORAHWURWHYBTSO-JMIUGGIZSA-N
MW489.48 g/mol
LogP4.41
Rot. Bonds4

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

4-[4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 59804149) has the molecular formula C23H18F3N3O4S and a molecular weight of 489.48 g/mol. Its IUPAC name is 4-[4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID59804149
Molecular FormulaC23H18F3N3O4S
Molecular Weight489.48 g/mol
Exact Mass489.10
IUPAC Name4-[4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(N3CCC(O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C23H18F3N3O4S/c1-32-19-9-13(10-20-21(31)28-22(34-20)29-7-6-15(30)12-29)2-5-18(19)33-17-4-3-14(11-27)8-16(17)23(24,25)26/h2-5,8-10,15,30H,6-7,12H2,1H3/b20-10-
InChIKeyORAHWURWHYBTSO-JMIUGGIZSA-N
XLogP4.41
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 59804149) is 4-[4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(/C=C2\SC(N3CCC(O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is ORAHWURWHYBTSO-JMIUGGIZSA-N. The full InChI is InChI=1S/C23H18F3N3O4S/c1-32-19-9-13(10-20-21(31)28-22(34-20)29-7-6-15(30)12-29)2-5-18(19)33-17-4-3-14(11-27)8-16(17)23(24,25)26/h2-5,8-10,15,30H,6-7,12H2,1H3/b20-10-.
What are the key properties of 4-[4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 489.48 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59804149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).