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

C30H25BrN2O4S — CID 126151913

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

(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126151913) has the molecular formula C30H25BrN2O4S and a molecular weight of 589.51 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]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-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126151913
• Molecular Formula: C30H25BrN2O4S
• Molecular Weight: 589.51 g/mol
• Exact Mass: 588.07
• IUPAC Name: (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(OCCn2cc(/C=C3\SC(=O)N(CC(=O)c4ccc(C)cc4)C3=O)c3cc(Br)ccc32)cc1
• InChI: InChI=1S/C30H25BrN2O4S/c1-19-3-7-21(8-4-19)27(34)18-33-29(35)28(38-30(33)36)15-22-17-32(26-12-9-23(31)16-25(22)26)13-14-37-24-10-5-20(2)6-11-24/h3-12,15-17H,13-14,18H2,1-2H3/b28-15-
• InChIKey: IYRCKBJXLINAIJ-MBTHVWNTSA-N
• XLogP: 7.02
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.51
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(4-methylphenoxy)ethyl]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-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126151913) is (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]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-(4-methylphenoxy)ethyl]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-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(OCCn2cc(/C=C3\SC(=O)N(CC(=O)c4ccc(C)cc4)C3=O)c3cc(Br)ccc32)cc1.

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

The InChIKey is IYRCKBJXLINAIJ-MBTHVWNTSA-N. The full InChI is InChI=1S/C30H25BrN2O4S/c1-19-3-7-21(8-4-19)27(34)18-33-29(35)28(38-30(33)36)15-22-17-32(26-12-9-23(31)16-25(22)26)13-14-37-24-10-5-20(2)6-11-24/h3-12,15-17H,13-14,18H2,1-2H3/b28-15-.

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

(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 589.51 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126151913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).