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

C21H14BrNO3S — CID 126162836

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

(5Z)-3-[(3-bromophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126162836) has the molecular formula C21H14BrNO3S and a molecular weight of 440.32 g/mol. Its IUPAC name is (5Z)-3-[(3-bromophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(3-bromophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126162836
• Molecular Formula: C21H14BrNO3S
• Molecular Weight: 440.32 g/mol
• Exact Mass: 438.99
• IUPAC Name: (5Z)-3-[(3-bromophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccc(-c3ccccc3)o2)C(=O)N1Cc1cccc(Br)c1
• InChI: InChI=1S/C21H14BrNO3S/c22-16-8-4-5-14(11-16)13-23-20(24)19(27-21(23)25)12-17-9-10-18(26-17)15-6-2-1-3-7-15/h1-12H,13H2/b19-12-
• InChIKey: GIKSHYTZMWCZNS-UNOMPAQXSA-N
• XLogP: 5.95
• TPSA: 50.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.32
LogP ≤ 5	5.95
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-[(3-bromophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(3-bromophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126162836) is (5Z)-3-[(3-bromophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[(3-bromophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc(-c3ccccc3)o2)C(=O)N1Cc1cccc(Br)c1.

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

The InChIKey is GIKSHYTZMWCZNS-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H14BrNO3S/c22-16-8-4-5-14(11-16)13-23-20(24)19(27-21(23)25)12-17-9-10-18(26-17)15-6-2-1-3-7-15/h1-12H,13H2/b19-12-.

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

(5Z)-3-[(3-bromophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 440.32 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(3-bromophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126162836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).