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

C25H21BrN2O4S — CID 126234126

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

(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126234126) has the molecular formula C25H21BrN2O4S and a molecular weight of 525.42 g/mol. Its IUPAC name is (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126234126
• Molecular Formula: C25H21BrN2O4S
• Molecular Weight: 525.42 g/mol
• Exact Mass: 524.04
• IUPAC Name: (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)c4ccc(Br)cc4)C3=O)c2C)cc1
• InChI: InChI=1S/C25H21BrN2O4S/c1-15-12-18(16(2)28(15)20-8-10-21(32-3)11-9-20)13-23-24(30)27(25(31)33-23)14-22(29)17-4-6-19(26)7-5-17/h4-13H,14H2,1-3H3/b23-13-
• InChIKey: XPZOUSSSNIKWAA-QRVIBDJDSA-N
• XLogP: 5.78
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.42
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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-[2-(4-bromophenyl)-2-oxoethyl]-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126234126) is (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)c4ccc(Br)cc4)C3=O)c2C)cc1.

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

The InChIKey is XPZOUSSSNIKWAA-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H21BrN2O4S/c1-15-12-18(16(2)28(15)20-8-10-21(32-3)11-9-20)13-23-24(30)27(25(31)33-23)14-22(29)17-4-6-19(26)7-5-17/h4-13H,14H2,1-3H3/b23-13-.

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

(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 525.42 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126234126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).