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

C19H11F3N2O4S — CID 73048328

IUPAC4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C=C2SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C19H11F3N2O4S/c1-27-15-6-10(7-16-17(25)24-18(26)29-16)2-5-14(15)28-12-4-3-11(9-23)13(8-12)19(20,21)22/h2-8H,1H3,(H,24,25,26)
InChIKeyMSHURIRUBQBDCB-UHFFFAOYSA-N
MW420.37 g/mol
LogP4.70
Rot. Bonds4

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

4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 73048328) has the molecular formula C19H11F3N2O4S and a molecular weight of 420.37 g/mol. Its IUPAC name is 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID73048328
Molecular FormulaC19H11F3N2O4S
Molecular Weight420.37 g/mol
Exact Mass420.04
IUPAC Name4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C=C2SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C19H11F3N2O4S/c1-27-15-6-10(7-16-17(25)24-18(26)29-16)2-5-14(15)28-12-4-3-11(9-23)13(8-12)19(20,21)22/h2-8H,1H3,(H,24,25,26)
InChIKeyMSHURIRUBQBDCB-UHFFFAOYSA-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

4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]-2-(trifluoromethyl)benzonitrile
CID 51051024
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,2-dicarbonitrile
CID 51051232
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]-2-(trifluoromethyl)benzonitrile
CID 51050930
5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 73026655
4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 75607234
4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 86623142
4-[4-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 173132538
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 25008507
[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate
CID 50871142
5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 54114505
(2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]phenyl]propanoic acid
CID 143281966
4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile
CID 16762075

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile (CID 73048328) is 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile is COc1cc(C=C2SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MSHURIRUBQBDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N2O4S/c1-27-15-6-10(7-16-17(25)24-18(26)29-16)2-5-14(15)28-12-4-3-11(9-23)13(8-12)19(20,21)22/h2-8H,1H3,(H,24,25,26).
What are the key properties of 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-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-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 73048328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).