(2E)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile

C25H18F5N3O4S — CID 98391727

About (2E)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile

(2E)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile (PubChem CID 98391727) has the molecular formula C25H18F5N3O4S and a molecular weight of 551.49 g/mol. Its IUPAC name is (2E)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile.

Molecular Properties

• Compound Name: (2E)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
• PubChem CID: 98391727
• Molecular Formula: C25H18F5N3O4S
• Molecular Weight: 551.49 g/mol
• Exact Mass: 551.09
• IUPAC Name: (2E)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
• SMILES: N#C/C(C(=O)N1CCOCC1)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H18F5N3O4S/c26-24(27)37-16-7-5-15(6-8-16)13-20-22(35)33(19-4-2-1-3-18(19)25(28,29)30)23(38-20)17(14-31)21(34)32-9-11-36-12-10-32/h1-8,13,24H,9-12H2/b20-13+,23-17+
• InChIKey: AACQDMAXZNICPN-JVBZFUELSA-N
• XLogP: 2.88
• TPSA: 84.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.49
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?

The IUPAC name of (2E)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile (CID 98391727) is (2E)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile.

What is the SMILES notation for (2E)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?

The canonical SMILES for (2E)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile is N#C/C(C(=O)N1CCOCC1)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1C(F)(F)F.

What is the InChIKey of (2E)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?

The InChIKey is AACQDMAXZNICPN-JVBZFUELSA-N. The full InChI is InChI=1S/C25H18F5N3O4S/c26-24(27)37-16-7-5-15(6-8-16)13-20-22(35)33(19-4-2-1-3-18(19)25(28,29)30)23(38-20)17(14-31)21(34)32-9-11-36-12-10-32/h1-8,13,24H,9-12H2/b20-13+,23-17+.

What are the key properties of (2E)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?

(2E)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile has a molecular weight of 551.49 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile is sourced from PubChem (CID 98391727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).