2-[(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide

C25H16Cl2F2N2O4S — CID 126226731

About 2-[(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide

2-[(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 126226731) has the molecular formula C25H16Cl2F2N2O4S and a molecular weight of 549.38 g/mol. Its IUPAC name is 2-[(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126226731
• Molecular Formula: C25H16Cl2F2N2O4S
• Molecular Weight: 549.38 g/mol
• Exact Mass: 548.02
• IUPAC Name: 2-[(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C1=O)Nc1cccc(F)c1
• InChI: InChI=1S/C25H16Cl2F2N2O4S/c26-18-8-14(9-19(27)23(18)35-13-15-4-1-2-7-20(15)29)10-21-24(33)31(25(34)36-21)12-22(32)30-17-6-3-5-16(28)11-17/h1-11H,12-13H2,(H,30,32)/b21-10+
• InChIKey: BECIZKHWMCSQJS-UFFVCSGVSA-N
• XLogP: 6.53
• TPSA: 75.71 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	549.38
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (CID 126226731) is 2-[(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C1=O)Nc1cccc(F)c1.

What is the InChIKey of 2-[(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?

The InChIKey is BECIZKHWMCSQJS-UFFVCSGVSA-N. The full InChI is InChI=1S/C25H16Cl2F2N2O4S/c26-18-8-14(9-19(27)23(18)35-13-15-4-1-2-7-20(15)29)10-21-24(33)31(25(34)36-21)12-22(32)30-17-6-3-5-16(28)11-17/h1-11H,12-13H2,(H,30,32)/b21-10+.

What are the key properties of 2-[(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?

2-[(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 549.38 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126226731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).