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

C21H12ClF3N2OS — CID 135523358

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

2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 135523358) has the molecular formula C21H12ClF3N2OS and a molecular weight of 432.85 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
• PubChem CID: 135523358
• Molecular Formula: C21H12ClF3N2OS
• Molecular Weight: 432.85 g/mol
• Exact Mass: 432.03
• IUPAC Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)SC1=Cc1cccc2ccccc12
• InChI: InChI=1S/C21H12ClF3N2OS/c22-17-9-8-14(11-16(17)21(23,24)25)26-20-27-19(28)18(29-20)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-11H,(H,26,27,28)
• InChIKey: OPTMYIJFOLUQCK-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.85
LogP ≤ 5	6.40
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 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one (CID 135523358) is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)SC1=Cc1cccc2ccccc12.

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

The InChIKey is OPTMYIJFOLUQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N2OS/c22-17-9-8-14(11-16(17)21(23,24)25)26-20-27-19(28)18(29-20)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-11H,(H,26,27,28).

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

2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 432.85 g/mol, XLogP of 6.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135523358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).