4-[4-[(Z)-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

C36H28F3N5O9S — CID 118435270

IUPAC4-[4-[(Z)-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(=O)N(CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C36H28F3N5O9S/c1-51-27-16-19(5-9-26(27)53-25-8-6-20(18-40)15-22(25)36(37,38)39)17-28-33(48)43(35(50)54-28)12-14-52-13-11-41-23-4-2-3-21-30(23)34(49)44(32(21)47)24-7-10-29(45)42-31(24)46/h2-6,8-9,15-17,24,41H,7,10-14H2,1H3,(H,42,45,46)/b28-17-
InChIKeyQIBFIGPKOZNXAE-QRQIAZFYSA-N
MW763.71 g/mol
LogP4.94
Rot. Bonds12

About 4-[4-[(Z)-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[(Z)-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 118435270) has the molecular formula C36H28F3N5O9S and a molecular weight of 763.71 g/mol. Its IUPAC name is 4-[4-[(Z)-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID118435270
Molecular FormulaC36H28F3N5O9S
Molecular Weight763.71 g/mol
Exact Mass763.16
IUPAC Name4-[4-[(Z)-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(=O)N(CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C36H28F3N5O9S/c1-51-27-16-19(5-9-26(27)53-25-8-6-20(18-40)15-22(25)36(37,38)39)17-28-33(48)43(35(50)54-28)12-14-52-13-11-41-23-4-2-3-21-30(23)34(49)44(32(21)47)24-7-10-29(45)42-31(24)46/h2-6,8-9,15-17,24,41H,7,10-14H2,1H3,(H,42,45,46)/b28-17-
InChIKeyQIBFIGPKOZNXAE-QRQIAZFYSA-N
XLogP4.94
TPSA184.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.71
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4-[(Z)-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(Z)-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 118435270) is 4-[4-[(Z)-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(Z)-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(/C=C2\SC(=O)N(CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[(Z)-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is QIBFIGPKOZNXAE-QRQIAZFYSA-N. The full InChI is InChI=1S/C36H28F3N5O9S/c1-51-27-16-19(5-9-26(27)53-25-8-6-20(18-40)15-22(25)36(37,38)39)17-28-33(48)43(35(50)54-28)12-14-52-13-11-41-23-4-2-3-21-30(23)34(49)44(32(21)47)24-7-10-29(45)42-31(24)46/h2-6,8-9,15-17,24,41H,7,10-14H2,1H3,(H,42,45,46)/b28-17-.
What are the key properties of 4-[4-[(Z)-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(Z)-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 763.71 g/mol, XLogP of 4.94, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118435270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).