(5Z)-3-[(4-bromophenyl)methyl]-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C29H25BrN2O4S — CID 126138795

About (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(4-bromophenyl)methyl]-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126138795) has the molecular formula C29H25BrN2O4S and a molecular weight of 577.50 g/mol. Its IUPAC name is (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126138795
• Molecular Formula: C29H25BrN2O4S
• Molecular Weight: 577.50 g/mol
• Exact Mass: 576.07
• IUPAC Name: (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccccc1OCCCn1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21
• InChI: InChI=1S/C29H25BrN2O4S/c1-35-25-9-4-5-10-26(25)36-16-6-15-31-19-21(23-7-2-3-8-24(23)31)17-27-28(33)32(29(34)37-27)18-20-11-13-22(30)14-12-20/h2-5,7-14,17,19H,6,15-16,18H2,1H3/b27-17-
• InChIKey: YGNMZVHZEXTJFY-PKAZHMFMSA-N
• XLogP: 7.12
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.50
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126138795) is (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccccc1OCCCn1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21.

What is the InChIKey of (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is YGNMZVHZEXTJFY-PKAZHMFMSA-N. The full InChI is InChI=1S/C29H25BrN2O4S/c1-35-25-9-4-5-10-26(25)36-16-6-15-31-19-21(23-7-2-3-8-24(23)31)17-27-28(33)32(29(34)37-27)18-20-11-13-22(30)14-12-20/h2-5,7-14,17,19H,6,15-16,18H2,1H3/b27-17-.

What are the key properties of (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[(4-bromophenyl)methyl]-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 577.50 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(4-bromophenyl)methyl]-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126138795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).