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

C18H12ClF3N2O2S — CID 135486744

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

2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135486744) has the molecular formula C18H12ClF3N2O2S and a molecular weight of 412.82 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135486744
• Molecular Formula: C18H12ClF3N2O2S
• Molecular Weight: 412.82 g/mol
• Exact Mass: 412.03
• IUPAC Name: 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccccc1C=C1S/C(=N\c2cc(C(F)(F)F)ccc2Cl)NC1=O
• InChI: InChI=1S/C18H12ClF3N2O2S/c1-26-14-5-3-2-4-10(14)8-15-16(25)24-17(27-15)23-13-9-11(18(20,21)22)6-7-12(13)19/h2-9H,1H3,(H,23,24,25)
• InChIKey: CAZGFTWHNQWHKD-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.82
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135486744) is 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccccc1C=C1S/C(=N\c2cc(C(F)(F)F)ccc2Cl)NC1=O.

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

The InChIKey is CAZGFTWHNQWHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2S/c1-26-14-5-3-2-4-10(14)8-15-16(25)24-17(27-15)23-13-9-11(18(20,21)22)6-7-12(13)19/h2-9H,1H3,(H,23,24,25).

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

2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 412.82 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135486744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).