N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide

C22H18ClF3N2O5S — CID 2316889

About N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (PubChem CID 2316889) has the molecular formula C22H18ClF3N2O5S and a molecular weight of 514.91 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 2316889
• Molecular Formula: C22H18ClF3N2O5S
• Molecular Weight: 514.91 g/mol
• Exact Mass: 514.06
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
• SMILES: COc1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OC
• InChI: InChI=1S/C22H18ClF3N2O5S/c1-32-16-6-3-12(9-17(16)33-2)10-18-20(30)28(21(31)34-18)8-7-19(29)27-15-11-13(22(24,25)26)4-5-14(15)23/h3-6,9-11H,7-8H2,1-2H3,(H,27,29)/b18-10+
• InChIKey: OMPWKJZQZKUVPV-VCHYOVAHSA-N
• XLogP: 5.44
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.91
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (CID 2316889) is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.

What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?

The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is COc1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OC.

What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?

The InChIKey is OMPWKJZQZKUVPV-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H18ClF3N2O5S/c1-32-16-6-3-12(9-17(16)33-2)10-18-20(30)28(21(31)34-18)8-7-19(29)27-15-11-13(22(24,25)26)4-5-14(15)23/h3-6,9-11H,7-8H2,1-2H3,(H,27,29)/b18-10+.

What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 514.91 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 2316889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).