N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

C24H17BrN2O4S — CID 126355201

About N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126355201) has the molecular formula C24H17BrN2O4S and a molecular weight of 509.38 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126355201
• Molecular Formula: C24H17BrN2O4S
• Molecular Weight: 509.38 g/mol
• Exact Mass: 508.01
• IUPAC Name: N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O)Nc1ccccc1Br
• InChI: InChI=1S/C24H17BrN2O4S/c25-19-11-4-5-12-20(19)26-22(28)15-27-23(29)21(32-24(27)30)14-16-7-6-10-18(13-16)31-17-8-2-1-3-9-17/h1-14H,15H2,(H,26,28)/b21-14+
• InChIKey: PQXFQSJTJWFSMG-KGENOOAVSA-N
• XLogP: 5.92
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.38
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
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 N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 126355201) is N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O)Nc1ccccc1Br.

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

The InChIKey is PQXFQSJTJWFSMG-KGENOOAVSA-N. The full InChI is InChI=1S/C24H17BrN2O4S/c25-19-11-4-5-12-20(19)26-22(28)15-27-23(29)21(32-24(27)30)14-16-7-6-10-18(13-16)31-17-8-2-1-3-9-17/h1-14H,15H2,(H,26,28)/b21-14+.

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

N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 509.38 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126355201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).