(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione

C25H20BrNO5S — CID 126066848

About (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126066848) has the molecular formula C25H20BrNO5S and a molecular weight of 526.41 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126066848
• Molecular Formula: C25H20BrNO5S
• Molecular Weight: 526.41 g/mol
• Exact Mass: 525.02
• IUPAC Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C25H20BrNO5S/c1-30-20-6-4-3-5-19(20)27-24(28)23(33-25(27)29)14-17-9-12-21(22(13-17)31-2)32-15-16-7-10-18(26)11-8-16/h3-14H,15H2,1-2H3/b23-14-
• InChIKey: VMLHAJSHUGSEAX-UCQKPKSFSA-N
• XLogP: 6.29
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.41
LogP ≤ 5	6.29
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-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione (CID 126066848) is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1ccc(Br)cc1.

What is the InChIKey of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is VMLHAJSHUGSEAX-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H20BrNO5S/c1-30-20-6-4-3-5-19(20)27-24(28)23(33-25(27)29)14-17-9-12-21(22(13-17)31-2)32-15-16-7-10-18(26)11-8-16/h3-14H,15H2,1-2H3/b23-14-.

What are the key properties of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 526.41 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126066848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).