N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[5-[(2,3-dimethoxyphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide

C27H26ClF3N2O5S — CID 4841477

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[5-[(2,3-dimethoxyphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[5-[(2,3-dimethoxyphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 4841477) has the molecular formula C27H26ClF3N2O5S and a molecular weight of 583.03 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[5-[(2,3-dimethoxyphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[5-[(2,3-dimethoxyphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 4841477
• Molecular Formula: C27H26ClF3N2O5S
• Molecular Weight: 583.03 g/mol
• Exact Mass: 582.12
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[5-[(2,3-dimethoxyphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1cccc(C=c2sc(=CC(=O)C(C)(C)C)n(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2=O)c1OC
• InChI: InChI=1S/C27H26ClF3N2O5S/c1-26(2,3)21(34)13-23-33(14-22(35)32-16-9-10-18(28)17(12-16)27(29,30)31)25(36)20(39-23)11-15-7-6-8-19(37-4)24(15)38-5/h6-13H,14H2,1-5H3,(H,32,35)
• InChIKey: CRTLREAGOXVLBE-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.03
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[5-[(2,3-dimethoxyphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[5-[(2,3-dimethoxyphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide (CID 4841477) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[5-[(2,3-dimethoxyphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[5-[(2,3-dimethoxyphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[5-[(2,3-dimethoxyphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide is COc1cccc(C=c2sc(=CC(=O)C(C)(C)C)n(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2=O)c1OC.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[5-[(2,3-dimethoxyphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is CRTLREAGOXVLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N2O5S/c1-26(2,3)21(34)13-23-33(14-22(35)32-16-9-10-18(28)17(12-16)27(29,30)31)25(36)20(39-23)11-15-7-6-8-19(37-4)24(15)38-5/h6-13H,14H2,1-5H3,(H,32,35).

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[5-[(2,3-dimethoxyphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide?

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[5-[(2,3-dimethoxyphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 583.03 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[5-[(2,3-dimethoxyphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 4841477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).