(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one

C21H12ClF3N2O3S — CID 5292653

About (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one

(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one (PubChem CID 5292653) has the molecular formula C21H12ClF3N2O3S and a molecular weight of 464.85 g/mol. Its IUPAC name is (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
• PubChem CID: 5292653
• Molecular Formula: C21H12ClF3N2O3S
• Molecular Weight: 464.85 g/mol
• Exact Mass: 464.02
• IUPAC Name: (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
• SMILES: [H]/N=C1\S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C21H12ClF3N2O3S/c22-13-3-1-2-12(10-13)17-9-8-16(29-17)11-18-19(28)27(20(26)31-18)14-4-6-15(7-5-14)30-21(23,24)25/h1-11,26H/b18-11-,26-20-
• InChIKey: QQQMLLGINNUKKH-KNSUWMNBSA-N
• XLogP: 6.55
• TPSA: 66.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.85
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one (CID 5292653) is (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one?

The InChIKey is QQQMLLGINNUKKH-KNSUWMNBSA-N. The full InChI is InChI=1S/C21H12ClF3N2O3S/c22-13-3-1-2-12(10-13)17-9-8-16(29-17)11-18-19(28)27(20(26)31-18)14-4-6-15(7-5-14)30-21(23,24)25/h1-11,26H/b18-11-,26-20-.

What are the key properties of (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one?

(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 464.85 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 5292653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).