(5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione

C26H22BrN3O5S — CID 126140058

About (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (PubChem CID 126140058) has the molecular formula C26H22BrN3O5S and a molecular weight of 568.45 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126140058
• Molecular Formula: C26H22BrN3O5S
• Molecular Weight: 568.45 g/mol
• Exact Mass: 567.05
• IUPAC Name: (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)C1=O)c1ccccc1
• InChI: InChI=1S/C26H22BrN3O5S/c27-19-6-7-21-20(13-19)18(14-29(21)16-24(32)28-8-10-35-11-9-28)12-23-25(33)30(26(34)36-23)15-22(31)17-4-2-1-3-5-17/h1-7,12-14H,8-11,15-16H2/b23-12-
• InChIKey: RLRXDXYEWWIGLU-FMCGGJTJSA-N
• XLogP: 4.18
• TPSA: 88.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.45
LogP ≤ 5	4.18
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 (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (CID 126140058) is (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)C1=O)c1ccccc1.

What is the InChIKey of (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

The InChIKey is RLRXDXYEWWIGLU-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H22BrN3O5S/c27-19-6-7-21-20(13-19)18(14-29(21)16-24(32)28-8-10-35-11-9-28)12-23-25(33)30(26(34)36-23)15-22(31)17-4-2-1-3-5-17/h1-7,12-14H,8-11,15-16H2/b23-12-.

What are the key properties of (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione has a molecular weight of 568.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126140058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).