4-chloro-N-[(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

C26H19Cl2FN2O4S — CID 137131004

About 4-chloro-N-[(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

4-chloro-N-[(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (PubChem CID 137131004) has the molecular formula C26H19Cl2FN2O4S and a molecular weight of 545.42 g/mol. Its IUPAC name is 4-chloro-N-[(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
• PubChem CID: 137131004
• Molecular Formula: C26H19Cl2FN2O4S
• Molecular Weight: 545.42 g/mol
• Exact Mass: 544.04
• IUPAC Name: 4-chloro-N-[(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
• SMILES: CCOc1cc(/C=C2\S/C(=N/C(=O)c3ccc(Cl)cc3)NC2=O)cc(Cl)c1OCc1ccccc1F
• InChI: InChI=1S/C26H19Cl2FN2O4S/c1-2-34-21-12-15(11-19(28)23(21)35-14-17-5-3-4-6-20(17)29)13-22-25(33)31-26(36-22)30-24(32)16-7-9-18(27)10-8-16/h3-13H,2,14H2,1H3,(H,30,31,32,33)/b22-13-
• InChIKey: KMKMBPGYSGDBDO-XKZIYDEJSA-N
• XLogP: 6.51
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.42
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

The IUPAC name of 4-chloro-N-[(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (CID 137131004) is 4-chloro-N-[(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.

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

The canonical SMILES for 4-chloro-N-[(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is CCOc1cc(/C=C2\S/C(=N/C(=O)c3ccc(Cl)cc3)NC2=O)cc(Cl)c1OCc1ccccc1F.

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

The InChIKey is KMKMBPGYSGDBDO-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H19Cl2FN2O4S/c1-2-34-21-12-15(11-19(28)23(21)35-14-17-5-3-4-6-20(17)29)13-22-25(33)31-26(36-22)30-24(32)16-7-9-18(27)10-8-16/h3-13H,2,14H2,1H3,(H,30,31,32,33)/b22-13-.

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

4-chloro-N-[(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide has a molecular weight of 545.42 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is sourced from PubChem (CID 137131004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).