N-[2-[[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]acetamide

C23H19F3N4O4S — CID 136653311

About N-[2-[[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]acetamide

N-[2-[[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]acetamide (PubChem CID 136653311) has the molecular formula C23H19F3N4O4S and a molecular weight of 504.49 g/mol. Its IUPAC name is N-[2-[[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]acetamide
• PubChem CID: 136653311
• Molecular Formula: C23H19F3N4O4S
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.11
• IUPAC Name: N-[2-[[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]acetamide
• SMILES: COc1cc(C=C2S/C(=N\CCNC(C)=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
• InChI: InChI=1S/C23H19F3N4O4S/c1-13(31)28-7-8-29-22-30-21(32)20(35-22)11-14-3-6-18(19(10-14)33-2)34-17-5-4-15(12-27)9-16(17)23(24,25)26/h3-6,9-11H,7-8H2,1-2H3,(H,28,31)(H,29,30,32)
• InChIKey: ZLNZWPYTXVFAQM-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 112.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]acetamide (CID 136653311) is N-[2-[[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]acetamide is COc1cc(C=C2S/C(=N\CCNC(C)=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.

What is the InChIKey of N-[2-[[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]acetamide?

The InChIKey is ZLNZWPYTXVFAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O4S/c1-13(31)28-7-8-29-22-30-21(32)20(35-22)11-14-3-6-18(19(10-14)33-2)34-17-5-4-15(12-27)9-16(17)23(24,25)26/h3-6,9-11H,7-8H2,1-2H3,(H,28,31)(H,29,30,32).

What are the key properties of N-[2-[[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]acetamide?

N-[2-[[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]acetamide has a molecular weight of 504.49 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]acetamide is sourced from PubChem (CID 136653311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).