2-[(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide

C18H11Br2N3O5S — CID 126356304

About 2-[(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide

2-[(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide (PubChem CID 126356304) has the molecular formula C18H11Br2N3O5S and a molecular weight of 541.18 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
• PubChem CID: 126356304
• Molecular Formula: C18H11Br2N3O5S
• Molecular Weight: 541.18 g/mol
• Exact Mass: 538.88
• IUPAC Name: 2-[(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)C1=O)Nc1ccccc1Br
• InChI: InChI=1S/C18H11Br2N3O5S/c19-11-3-1-2-4-13(11)21-16(24)9-22-17(25)15(29-18(22)26)8-10-5-6-12(20)14(7-10)23(27)28/h1-8H,9H2,(H,21,24)/b15-8-
• InChIKey: YISCAOMBLOXDGZ-NVNXTCNLSA-N
• XLogP: 4.79
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.18
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide (CID 126356304) is 2-[(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide is O=C(CN1C(=O)S/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)C1=O)Nc1ccccc1Br.

What is the InChIKey of 2-[(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide?

The InChIKey is YISCAOMBLOXDGZ-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H11Br2N3O5S/c19-11-3-1-2-4-13(11)21-16(24)9-22-17(25)15(29-18(22)26)8-10-5-6-12(20)14(7-10)23(27)28/h1-8H,9H2,(H,21,24)/b15-8-.

What are the key properties of 2-[(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide?

2-[(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide has a molecular weight of 541.18 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide is sourced from PubChem (CID 126356304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).