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

C21H11Cl2F3N2O2S — CID 135470217

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

4-(4-chlorophenyl)imino-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one (PubChem CID 135470217) has the molecular formula C21H11Cl2F3N2O2S and a molecular weight of 483.30 g/mol. Its IUPAC name is 4-(4-chlorophenyl)imino-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)imino-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one
• PubChem CID: 135470217
• Molecular Formula: C21H11Cl2F3N2O2S
• Molecular Weight: 483.30 g/mol
• Exact Mass: 481.99
• IUPAC Name: 4-(4-chlorophenyl)imino-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one
• SMILES: O=C1N/C(=N\c2ccc(Cl)cc2)C(=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)S1
• InChI: InChI=1S/C21H11Cl2F3N2O2S/c22-12-2-4-13(5-3-12)27-19-18(31-20(29)28-19)10-14-6-8-17(30-14)15-9-11(21(24,25)26)1-7-16(15)23/h1-10H,(H,27,28,29)
• InChIKey: JHVOCRXBHRMMTB-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.30
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(4-chlorophenyl)imino-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one (CID 135470217) is 4-(4-chlorophenyl)imino-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one.

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

The canonical SMILES for 4-(4-chlorophenyl)imino-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one is O=C1N/C(=N\c2ccc(Cl)cc2)C(=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)S1.

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

The InChIKey is JHVOCRXBHRMMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2F3N2O2S/c22-12-2-4-13(5-3-12)27-19-18(31-20(29)28-19)10-14-6-8-17(30-14)15-9-11(21(24,25)26)1-7-16(15)23/h1-10H,(H,27,28,29).

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

4-(4-chlorophenyl)imino-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one has a molecular weight of 483.30 g/mol, XLogP of 7.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)imino-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one is sourced from PubChem (CID 135470217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).