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

C17H9BrClF3N2OS — CID 135523221

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

5-[(4-bromophenyl)methylidene]-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 135523221) has the molecular formula C17H9BrClF3N2OS and a molecular weight of 461.69 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methylidene]-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(4-bromophenyl)methylidene]-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 135523221
• Molecular Formula: C17H9BrClF3N2OS
• Molecular Weight: 461.69 g/mol
• Exact Mass: 459.93
• IUPAC Name: 5-[(4-bromophenyl)methylidene]-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)SC1=Cc1ccc(Br)cc1
• InChI: InChI=1S/C17H9BrClF3N2OS/c18-10-3-1-9(2-4-10)7-14-15(25)24-16(26-14)23-11-5-6-13(19)12(8-11)17(20,21)22/h1-8H,(H,23,24,25)
• InChIKey: VRNCLHMSQMGRLH-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.69
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 5-[(4-bromophenyl)methylidene]-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (CID 135523221) is 5-[(4-bromophenyl)methylidene]-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(4-bromophenyl)methylidene]-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)SC1=Cc1ccc(Br)cc1.

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

The InChIKey is VRNCLHMSQMGRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrClF3N2OS/c18-10-3-1-9(2-4-10)7-14-15(25)24-16(26-14)23-11-5-6-13(19)12(8-11)17(20,21)22/h1-8H,(H,23,24,25).

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

5-[(4-bromophenyl)methylidene]-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 461.69 g/mol, XLogP of 6.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromophenyl)methylidene]-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135523221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).