2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C21H11ClF3N3O4S — CID 135522934

About 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135522934) has the molecular formula C21H11ClF3N3O4S and a molecular weight of 493.85 g/mol. Its IUPAC name is 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135522934
• Molecular Formula: C21H11ClF3N3O4S
• Molecular Weight: 493.85 g/mol
• Exact Mass: 493.01
• IUPAC Name: 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)SC1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
• InChI: InChI=1S/C21H11ClF3N3O4S/c22-12-3-7-16(15(9-12)21(23,24)25)26-20-27-19(29)18(33-20)10-14-6-8-17(32-14)11-1-4-13(5-2-11)28(30)31/h1-10H,(H,26,27,29)
• InChIKey: LCHREUTYUOQJEN-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.85
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 135522934) is 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)SC1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1.

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

The InChIKey is LCHREUTYUOQJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF3N3O4S/c22-12-3-7-16(15(9-12)21(23,24)25)26-20-27-19(29)18(33-20)10-14-6-8-17(32-14)11-1-4-13(5-2-11)28(30)31/h1-10H,(H,26,27,29).

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

2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 493.85 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135522934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).