(5E)-3-[(4-bromophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

C26H29BrN2O2S — CID 50862214

About (5E)-3-[(4-bromophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(4-bromophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50862214) has the molecular formula C26H29BrN2O2S and a molecular weight of 513.50 g/mol. Its IUPAC name is (5E)-3-[(4-bromophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(4-bromophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50862214
• Molecular Formula: C26H29BrN2O2S
• Molecular Weight: 513.50 g/mol
• Exact Mass: 512.11
• IUPAC Name: (5E)-3-[(4-bromophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCN1c2ccc(/C=C3/SC(=O)N(Cc4ccc(Br)cc4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C26H29BrN2O2S/c1-5-12-29-22-11-8-19(13-21(22)17(2)15-26(29,3)4)14-23-24(30)28(25(31)32-23)16-18-6-9-20(27)10-7-18/h6-11,13-14,17H,5,12,15-16H2,1-4H3/b23-14+
• InChIKey: RKSNLQKCIDHRLZ-OEAKJJBVSA-N
• XLogP: 7.19
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 (5E)-3-[(4-bromophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(4-bromophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50862214) is (5E)-3-[(4-bromophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(4-bromophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(4-bromophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCCN1c2ccc(/C=C3/SC(=O)N(Cc4ccc(Br)cc4)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (5E)-3-[(4-bromophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is RKSNLQKCIDHRLZ-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H29BrN2O2S/c1-5-12-29-22-11-8-19(13-21(22)17(2)15-26(29,3)4)14-23-24(30)28(25(31)32-23)16-18-6-9-20(27)10-7-18/h6-11,13-14,17H,5,12,15-16H2,1-4H3/b23-14+.

What are the key properties of (5E)-3-[(4-bromophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(4-bromophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 513.50 g/mol, XLogP of 7.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-bromophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50862214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).