4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2-(trifluoromethyl)benzonitrile

C18H9F3N2O3S — CID 51050929

IUPAC4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1C(F)(F)F
InChIInChI=1S/C18H9F3N2O3S/c19-18(20,21)14-8-13(6-3-11(14)9-22)26-12-4-1-10(2-5-12)7-15-16(24)23-17(25)27-15/h1-8H,(H,23,24,25)/b15-7-
InChIKeySPUTVTJOEJRNBM-CHHVJCJISA-N
MW390.34 g/mol
LogP4.69
Rot. Bonds3

About 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2-(trifluoromethyl)benzonitrile

4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 51050929) has the molecular formula C18H9F3N2O3S and a molecular weight of 390.34 g/mol. Its IUPAC name is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID51050929
Molecular FormulaC18H9F3N2O3S
Molecular Weight390.34 g/mol
Exact Mass390.03
IUPAC Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1C(F)(F)F
InChIInChI=1S/C18H9F3N2O3S/c19-18(20,21)14-8-13(6-3-11(14)9-22)26-12-4-1-10(2-5-12)7-15-16(24)23-17(25)27-15/h1-8H,(H,23,24,25)/b15-7-
InChIKeySPUTVTJOEJRNBM-CHHVJCJISA-N
XLogP4.69
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2-(trifluoromethyl)benzonitrile (CID 51050929) is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is SPUTVTJOEJRNBM-CHHVJCJISA-N. The full InChI is InChI=1S/C18H9F3N2O3S/c19-18(20,21)14-8-13(6-3-11(14)9-22)26-12-4-1-10(2-5-12)7-15-16(24)23-17(25)27-15/h1-8H,(H,23,24,25)/b15-7-.
What are the key properties of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2-(trifluoromethyl)benzonitrile?
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 390.34 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 51050929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).