(2Z)-2-cyano-2-[(5Z)-3-(2-fluorophenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide

C29H21F4N3O5S — CID 6218460

About (2Z)-2-cyano-2-[(5Z)-3-(2-fluorophenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide

(2Z)-2-cyano-2-[(5Z)-3-(2-fluorophenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 6218460) has the molecular formula C29H21F4N3O5S and a molecular weight of 599.56 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5Z)-3-(2-fluorophenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[(5Z)-3-(2-fluorophenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 6218460
• Molecular Formula: C29H21F4N3O5S
• Molecular Weight: 599.56 g/mol
• Exact Mass: 599.11
• IUPAC Name: (2Z)-2-cyano-2-[(5Z)-3-(2-fluorophenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1ccc(/C=c2\s/c(=C(/C#N)C(=O)Nc3cccc(C(F)(F)F)c3)n(-c3ccccc3F)c2=O)c(OC)c1OC
• InChI: InChI=1S/C29H21F4N3O5S/c1-39-22-12-11-16(24(40-2)25(22)41-3)13-23-27(38)36(21-10-5-4-9-20(21)30)28(42-23)19(15-34)26(37)35-18-8-6-7-17(14-18)29(31,32)33/h4-14H,1-3H3,(H,35,37)/b23-13-,28-19-
• InChIKey: KBRBCBFKOKICLV-WKTYXOAHSA-N
• XLogP: 4.22
• TPSA: 102.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.56
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5Z)-3-(2-fluorophenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of (2Z)-2-cyano-2-[(5Z)-3-(2-fluorophenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 6218460) is (2Z)-2-cyano-2-[(5Z)-3-(2-fluorophenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for (2Z)-2-cyano-2-[(5Z)-3-(2-fluorophenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for (2Z)-2-cyano-2-[(5Z)-3-(2-fluorophenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide is COc1ccc(/C=c2\s/c(=C(/C#N)C(=O)Nc3cccc(C(F)(F)F)c3)n(-c3ccccc3F)c2=O)c(OC)c1OC.

What is the InChIKey of (2Z)-2-cyano-2-[(5Z)-3-(2-fluorophenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is KBRBCBFKOKICLV-WKTYXOAHSA-N. The full InChI is InChI=1S/C29H21F4N3O5S/c1-39-22-12-11-16(24(40-2)25(22)41-3)13-23-27(38)36(21-10-5-4-9-20(21)30)28(42-23)19(15-34)26(37)35-18-8-6-7-17(14-18)29(31,32)33/h4-14H,1-3H3,(H,35,37)/b23-13-,28-19-.

What are the key properties of (2Z)-2-cyano-2-[(5Z)-3-(2-fluorophenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide?

(2Z)-2-cyano-2-[(5Z)-3-(2-fluorophenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 599.56 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[(5Z)-3-(2-fluorophenyl)-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 6218460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).