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

C19H11F3N2O4S — CID 51051023

IUPAC4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile
SMILESCOc1cc(Oc2ccc(C#N)c(C(F)(F)F)c2)ccc1/C=C1\SC(=O)NC1=O
InChIInChI=1S/C19H11F3N2O4S/c1-27-15-8-13(4-2-10(15)6-16-17(25)24-18(26)29-16)28-12-5-3-11(9-23)14(7-12)19(20,21)22/h2-8H,1H3,(H,24,25,26)/b16-6-
InChIKeyOFHMHEXLLMJZTE-SOFYXZRVSA-N
MW420.37 g/mol
LogP4.70
Rot. Bonds4

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

4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 51051023) has the molecular formula C19H11F3N2O4S and a molecular weight of 420.37 g/mol. Its IUPAC name is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID51051023
Molecular FormulaC19H11F3N2O4S
Molecular Weight420.37 g/mol
Exact Mass420.04
IUPAC Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile
SMILESCOc1cc(Oc2ccc(C#N)c(C(F)(F)F)c2)ccc1/C=C1\SC(=O)NC1=O
InChIInChI=1S/C19H11F3N2O4S/c1-27-15-8-13(4-2-10(15)6-16-17(25)24-18(26)29-16)28-12-5-3-11(9-23)14(7-12)19(20,21)22/h2-8H,1H3,(H,24,25,26)/b16-6-
InChIKeyOFHMHEXLLMJZTE-SOFYXZRVSA-N
XLogP4.70
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 46916268
CID 46916268
CID 11668937
CID 11668937
CID 25008680
CID 25008680
CID 162645193
CID 162645193
CID 78350426
CID 78350426
CID 51050929
CID 51050929
CID 51050930
CID 51050930
CID 51050931
CID 51050931
CID 51051230
CID 51051230
CID 51051232
CID 51051232
CID 46836956
CID 46836956
CID 49890800
CID 49890800

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile (CID 51051023) is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile is COc1cc(Oc2ccc(C#N)c(C(F)(F)F)c2)ccc1/C=C1\SC(=O)NC1=O.
What is the InChIKey of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OFHMHEXLLMJZTE-SOFYXZRVSA-N. The full InChI is InChI=1S/C19H11F3N2O4S/c1-27-15-8-13(4-2-10(15)6-16-17(25)24-18(26)29-16)28-12-5-3-11(9-23)14(7-12)19(20,21)22/h2-8H,1H3,(H,24,25,26)/b16-6-.
What are the key properties of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 420.37 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 51051023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).