(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C26H16Cl3FN2O2S — CID 91690898

About (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 91690898) has the molecular formula C26H16Cl3FN2O2S and a molecular weight of 545.85 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 91690898
• Molecular Formula: C26H16Cl3FN2O2S
• Molecular Weight: 545.85 g/mol
• Exact Mass: 544.00
• IUPAC Name: (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)C(=O)N1Cc1ccc(F)cc1Cl
• InChI: InChI=1S/C26H16Cl3FN2O2S/c27-20-5-3-6-21(28)19(20)14-31-12-16(18-4-1-2-7-23(18)31)10-24-25(33)32(26(34)35-24)13-15-8-9-17(30)11-22(15)29/h1-12H,13-14H2/b24-10+
• InChIKey: UUVIHCWRBKZGQP-YSURURNPSA-N
• XLogP: 8.03
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.85
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 91690898) is (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)C(=O)N1Cc1ccc(F)cc1Cl.

What is the InChIKey of (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is UUVIHCWRBKZGQP-YSURURNPSA-N. The full InChI is InChI=1S/C26H16Cl3FN2O2S/c27-20-5-3-6-21(28)19(20)14-31-12-16(18-4-1-2-7-23(18)31)10-24-25(33)32(26(34)35-24)13-15-8-9-17(30)11-22(15)29/h1-12H,13-14H2/b24-10+.

What are the key properties of (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 545.85 g/mol, XLogP of 8.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 91690898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).