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

C20H19BrN2O2S — CID 126134709

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

(5Z)-3-[(4-bromophenyl)methyl]-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126134709) has the molecular formula C20H19BrN2O2S and a molecular weight of 431.36 g/mol. Its IUPAC name is (5Z)-3-[(4-bromophenyl)methyl]-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(4-bromophenyl)methyl]-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126134709
• Molecular Formula: C20H19BrN2O2S
• Molecular Weight: 431.36 g/mol
• Exact Mass: 430.04
• IUPAC Name: (5Z)-3-[(4-bromophenyl)methyl]-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c(C)n1C1CC1
• InChI: InChI=1S/C20H19BrN2O2S/c1-12-9-15(13(2)23(12)17-7-8-17)10-18-19(24)22(20(25)26-18)11-14-3-5-16(21)6-4-14/h3-6,9-10,17H,7-8,11H2,1-2H3/b18-10-
• InChIKey: DUAATARYVJEVIW-ZDLGFXPLSA-N
• XLogP: 5.44
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.36
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-3-[(4-bromophenyl)methyl]-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(4-bromophenyl)methyl]-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126134709) is (5Z)-3-[(4-bromophenyl)methyl]-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[(4-bromophenyl)methyl]-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c(C)n1C1CC1.

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

The InChIKey is DUAATARYVJEVIW-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H19BrN2O2S/c1-12-9-15(13(2)23(12)17-7-8-17)10-18-19(24)22(20(25)26-18)11-14-3-5-16(21)6-4-14/h3-6,9-10,17H,7-8,11H2,1-2H3/b18-10-.

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

(5Z)-3-[(4-bromophenyl)methyl]-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 431.36 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(4-bromophenyl)methyl]-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126134709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).