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

C26H17Cl2FN2O2S — CID 5079261

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

3-[(2-chloro-6-fluorophenyl)methyl]-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 5079261) has the molecular formula C26H17Cl2FN2O2S and a molecular weight of 511.41 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2-chloro-6-fluorophenyl)methyl]-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 5079261
• Molecular Formula: C26H17Cl2FN2O2S
• Molecular Weight: 511.41 g/mol
• Exact Mass: 510.04
• IUPAC Name: 3-[(2-chloro-6-fluorophenyl)methyl]-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C26H17Cl2FN2O2S/c27-20-8-3-1-6-16(20)13-30-14-17(18-7-2-4-11-23(18)30)12-24-25(32)31(26(33)34-24)15-19-21(28)9-5-10-22(19)29/h1-12,14H,13,15H2
• InChIKey: JJNBORFDFBOHSF-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.41
LogP ≤ 5	7.37
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 3-[(2-chloro-6-fluorophenyl)methyl]-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 5079261) is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N1Cc1c(F)cccc1Cl.

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

The InChIKey is JJNBORFDFBOHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2FN2O2S/c27-20-8-3-1-6-16(20)13-30-14-17(18-7-2-4-11-23(18)30)12-24-25(32)31(26(33)34-24)15-19-21(28)9-5-10-22(19)29/h1-12,14H,13,15H2.

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

3-[(2-chloro-6-fluorophenyl)methyl]-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 511.41 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 5079261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).