(5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C26H17BrCl2N2O2S — CID 126138325

About (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126138325) has the molecular formula C26H17BrCl2N2O2S and a molecular weight of 572.31 g/mol. Its IUPAC name is (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126138325
• Molecular Formula: C26H17BrCl2N2O2S
• Molecular Weight: 572.31 g/mol
• Exact Mass: 569.96
• IUPAC Name: (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2cn(Cc3ccccc3)c3ccc(Br)cc23)C(=O)N1Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H17BrCl2N2O2S/c27-19-7-9-23-20(12-19)18(15-30(23)13-16-4-2-1-3-5-16)11-24-25(32)31(26(33)34-24)14-17-6-8-21(28)22(29)10-17/h1-12,15H,13-14H2/b24-11-
• InChIKey: OERWCPQPBIDMDX-MYKKPKGFSA-N
• XLogP: 8.00
• 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	572.31
LogP ≤ 5	8.00
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 (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126138325) is (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cn(Cc3ccccc3)c3ccc(Br)cc23)C(=O)N1Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is OERWCPQPBIDMDX-MYKKPKGFSA-N. The full InChI is InChI=1S/C26H17BrCl2N2O2S/c27-19-7-9-23-20(12-19)18(15-30(23)13-16-4-2-1-3-5-16)11-24-25(32)31(26(33)34-24)14-17-6-8-21(28)22(29)10-17/h1-12,15H,13-14H2/b24-11-.

What are the key properties of (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 572.31 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126138325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).