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

C26H18BrN3O2S — CID 46233285

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

(5Z)-3-[(3-bromophenyl)methyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 46233285) has the molecular formula C26H18BrN3O2S and a molecular weight of 516.42 g/mol. Its IUPAC name is (5Z)-3-[(3-bromophenyl)methyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(3-bromophenyl)methyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 46233285
• Molecular Formula: C26H18BrN3O2S
• Molecular Weight: 516.42 g/mol
• Exact Mass: 515.03
• IUPAC Name: (5Z)-3-[(3-bromophenyl)methyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N1Cc1cccc(Br)c1
• InChI: InChI=1S/C26H18BrN3O2S/c27-21-11-7-8-18(14-21)16-29-25(31)23(33-26(29)32)15-20-17-30(22-12-5-2-6-13-22)28-24(20)19-9-3-1-4-10-19/h1-15,17H,16H2/b23-15-
• InChIKey: MYMFPMHAXRBMGN-HAHDFKILSA-N
• XLogP: 6.54
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.42
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(3-bromophenyl)methyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 46233285) is (5Z)-3-[(3-bromophenyl)methyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[(3-bromophenyl)methyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N1Cc1cccc(Br)c1.

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

The InChIKey is MYMFPMHAXRBMGN-HAHDFKILSA-N. The full InChI is InChI=1S/C26H18BrN3O2S/c27-21-11-7-8-18(14-21)16-29-25(31)23(33-26(29)32)15-20-17-30(22-12-5-2-6-13-22)28-24(20)19-9-3-1-4-10-19/h1-15,17H,16H2/b23-15-.

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

(5Z)-3-[(3-bromophenyl)methyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 516.42 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(3-bromophenyl)methyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46233285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).