(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C28H22BrClN2O3S — CID 126151926

About (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126151926) has the molecular formula C28H22BrClN2O3S and a molecular weight of 581.92 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126151926
• Molecular Formula: C28H22BrClN2O3S
• Molecular Weight: 581.92 g/mol
• Exact Mass: 580.02
• IUPAC Name: (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccccc1OCCn1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c2cc(Br)ccc21
• InChI: InChI=1S/C28H22BrClN2O3S/c1-18-6-2-5-9-25(18)35-13-12-31-16-20(22-15-21(29)10-11-24(22)31)14-26-27(33)32(28(34)36-26)17-19-7-3-4-8-23(19)30/h2-11,14-16H,12-13,17H2,1H3/b26-14-
• InChIKey: RDUUOMHXFNNLID-WGARJPEWSA-N
• XLogP: 7.68
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.92
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126151926) is (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is Cc1ccccc1OCCn1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c2cc(Br)ccc21.

What is the InChIKey of (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is RDUUOMHXFNNLID-WGARJPEWSA-N. The full InChI is InChI=1S/C28H22BrClN2O3S/c1-18-6-2-5-9-25(18)35-13-12-31-16-20(22-15-21(29)10-11-24(22)31)14-26-27(33)32(28(34)36-26)17-19-7-3-4-8-23(19)30/h2-11,14-16H,12-13,17H2,1H3/b26-14-.

What are the key properties of (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 581.92 g/mol, XLogP of 7.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126151926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).