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

C27H24BrN3O5S — CID 126136948

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

(5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126136948) has the molecular formula C27H24BrN3O5S and a molecular weight of 582.48 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-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-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126136948
• Molecular Formula: C27H24BrN3O5S
• Molecular Weight: 582.48 g/mol
• Exact Mass: 581.06
• IUPAC Name: (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccc(Br)cc34)C2=O)cc1
• InChI: InChI=1S/C27H24BrN3O5S/c1-17-2-4-18(5-3-17)23(32)15-31-26(34)24(37-27(31)35)12-19-14-30(22-7-6-20(28)13-21(19)22)16-25(33)29-8-10-36-11-9-29/h2-7,12-14H,8-11,15-16H2,1H3/b24-12-
• InChIKey: XAXODWPPTUSLPU-MSXFZWOLSA-N
• XLogP: 4.49
• TPSA: 88.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.48
LogP ≤ 5	4.49
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-[2-(4-methylphenyl)-2-oxoethyl]-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-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126136948) is (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-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-[2-(4-methylphenyl)-2-oxoethyl]-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-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccc(Br)cc34)C2=O)cc1.

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

The InChIKey is XAXODWPPTUSLPU-MSXFZWOLSA-N. The full InChI is InChI=1S/C27H24BrN3O5S/c1-17-2-4-18(5-3-17)23(32)15-31-26(34)24(37-27(31)35)12-19-14-30(22-7-6-20(28)13-21(19)22)16-25(33)29-8-10-36-11-9-29/h2-7,12-14H,8-11,15-16H2,1H3/b24-12-.

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

(5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 582.48 g/mol, XLogP of 4.49, 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-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126136948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).