4-chloro-N-[(5Z)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-ylidene]benzamide

C22H12ClF3N2O3S — CID 137065320

About 4-chloro-N-[(5Z)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-ylidene]benzamide

4-chloro-N-[(5Z)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-ylidene]benzamide (PubChem CID 137065320) has the molecular formula C22H12ClF3N2O3S and a molecular weight of 476.86 g/mol. Its IUPAC name is 4-chloro-N-[(5Z)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(5Z)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-ylidene]benzamide
• PubChem CID: 137065320
• Molecular Formula: C22H12ClF3N2O3S
• Molecular Weight: 476.86 g/mol
• Exact Mass: 476.02
• IUPAC Name: 4-chloro-N-[(5Z)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-ylidene]benzamide
• SMILES: O=C1N/C(=N\C(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1
• InChI: InChI=1S/C22H12ClF3N2O3S/c23-15-6-4-12(5-7-15)19(29)27-21-28-20(30)18(32-21)11-16-8-9-17(31-16)13-2-1-3-14(10-13)22(24,25)26/h1-11H,(H,27,28,29,30)/b18-11-
• InChIKey: BYVWJFUBUYUDOV-WQRHYEAKSA-N
• XLogP: 6.02
• TPSA: 71.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.86
LogP ≤ 5	6.02
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 4-chloro-N-[(5Z)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-ylidene]benzamide?

The IUPAC name of 4-chloro-N-[(5Z)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-ylidene]benzamide (CID 137065320) is 4-chloro-N-[(5Z)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-ylidene]benzamide.

What is the SMILES notation for 4-chloro-N-[(5Z)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-ylidene]benzamide?

The canonical SMILES for 4-chloro-N-[(5Z)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-ylidene]benzamide is O=C1N/C(=N\C(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1.

What is the InChIKey of 4-chloro-N-[(5Z)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-ylidene]benzamide?

The InChIKey is BYVWJFUBUYUDOV-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H12ClF3N2O3S/c23-15-6-4-12(5-7-15)19(29)27-21-28-20(30)18(32-21)11-16-8-9-17(31-16)13-2-1-3-14(10-13)22(24,25)26/h1-11H,(H,27,28,29,30)/b18-11-.

What are the key properties of 4-chloro-N-[(5Z)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-ylidene]benzamide?

4-chloro-N-[(5Z)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-ylidene]benzamide has a molecular weight of 476.86 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(5Z)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-ylidene]benzamide is sourced from PubChem (CID 137065320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).