(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione

C24H22BrClN2O6S — CID 126130413

About (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126130413) has the molecular formula C24H22BrClN2O6S and a molecular weight of 581.87 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126130413
• Molecular Formula: C24H22BrClN2O6S
• Molecular Weight: 581.87 g/mol
• Exact Mass: 580.01
• IUPAC Name: (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(Br)cc1OCc1ccccc1Cl
• InChI: InChI=1S/C24H22BrClN2O6S/c1-32-19-10-16(17(25)12-20(19)34-14-15-4-2-3-5-18(15)26)11-21-23(30)28(24(31)35-21)13-22(29)27-6-8-33-9-7-27/h2-5,10-12H,6-9,13-14H2,1H3/b21-11+
• InChIKey: GUANUJMVCVCAKS-SRZZPIQSSA-N
• XLogP: 4.59
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.87
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (CID 126130413) is (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(Br)cc1OCc1ccccc1Cl.

What is the InChIKey of (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is GUANUJMVCVCAKS-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H22BrClN2O6S/c1-32-19-10-16(17(25)12-20(19)34-14-15-4-2-3-5-18(15)26)11-21-23(30)28(24(31)35-21)13-22(29)27-6-8-33-9-7-27/h2-5,10-12H,6-9,13-14H2,1H3/b21-11+.

What are the key properties of (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 581.87 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126130413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).