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

C27H20BrN3O3S — CID 126352944

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

2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide (PubChem CID 126352944) has the molecular formula C27H20BrN3O3S and a molecular weight of 546.45 g/mol. Its IUPAC name is 2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide
• PubChem CID: 126352944
• Molecular Formula: C27H20BrN3O3S
• Molecular Weight: 546.45 g/mol
• Exact Mass: 545.04
• IUPAC Name: 2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C27H20BrN3O3S/c28-20-10-12-21(13-11-20)29-25(32)17-31-26(33)24(35-27(31)34)14-19-16-30(15-18-6-2-1-3-7-18)23-9-5-4-8-22(19)23/h1-14,16H,15,17H2,(H,29,32)/b24-14-
• InChIKey: NOROJSGGYNXDHX-OYKKKHCWSA-N
• XLogP: 6.13
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.45
LogP ≤ 5	6.13
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 2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide (CID 126352944) is 2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide is O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O)Nc1ccc(Br)cc1.

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

The InChIKey is NOROJSGGYNXDHX-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H20BrN3O3S/c28-20-10-12-21(13-11-20)29-25(32)17-31-26(33)24(35-27(31)34)14-19-16-30(15-18-6-2-1-3-7-18)23-9-5-4-8-22(19)23/h1-14,16H,15,17H2,(H,29,32)/b24-14-.

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

2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide has a molecular weight of 546.45 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 126352944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).