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

C17H9ClF3N3O3S — CID 135523308

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

2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135523308) has the molecular formula C17H9ClF3N3O3S and a molecular weight of 427.79 g/mol. Its IUPAC name is 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135523308
• Molecular Formula: C17H9ClF3N3O3S
• Molecular Weight: 427.79 g/mol
• Exact Mass: 427.00
• IUPAC Name: 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)SC1=Cc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C17H9ClF3N3O3S/c18-10-4-5-13(12(8-10)17(19,20)21)22-16-23-15(25)14(28-16)7-9-2-1-3-11(6-9)24(26)27/h1-8H,(H,22,23,25)
• InChIKey: FAKYWRJRXXXMGX-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 84.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.79
LogP ≤ 5	5.16
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'}, {'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-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 135523308) is 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)SC1=Cc1cccc([N+](=O)[O-])c1.

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

The InChIKey is FAKYWRJRXXXMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3N3O3S/c18-10-4-5-13(12(8-10)17(19,20)21)22-16-23-15(25)14(28-16)7-9-2-1-3-11(6-9)24(26)27/h1-8H,(H,22,23,25).

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

2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 427.79 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135523308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).