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

C24H18BrN3O6S — CID 126350460

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

N-(2-bromophenyl)-2-[(5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126350460) has the molecular formula C24H18BrN3O6S and a molecular weight of 556.39 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[(5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-2-[(5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126350460
• Molecular Formula: C24H18BrN3O6S
• Molecular Weight: 556.39 g/mol
• Exact Mass: 555.01
• IUPAC Name: N-(2-bromophenyl)-2-[(5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1cc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4Br)C3=O)o2)c([N+](=O)[O-])cc1C
• InChI: InChI=1S/C24H18BrN3O6S/c1-13-9-16(19(28(32)33)10-14(13)2)20-8-7-15(34-20)11-21-23(30)27(24(31)35-21)12-22(29)26-18-6-4-3-5-17(18)25/h3-11H,12H2,1-2H3,(H,26,29)/b21-11-
• InChIKey: JMDGPVMJNWCTQL-NHDPSOOVSA-N
• XLogP: 5.91
• TPSA: 122.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.39
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-(2-bromophenyl)-2-[(5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126350460) is N-(2-bromophenyl)-2-[(5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2-bromophenyl)-2-[(5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1cc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4Br)C3=O)o2)c([N+](=O)[O-])cc1C.

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

The InChIKey is JMDGPVMJNWCTQL-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H18BrN3O6S/c1-13-9-16(19(28(32)33)10-14(13)2)20-8-7-15(34-20)11-21-23(30)27(24(31)35-21)12-22(29)26-18-6-4-3-5-17(18)25/h3-11H,12H2,1-2H3,(H,26,29)/b21-11-.

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

N-(2-bromophenyl)-2-[(5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 556.39 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-2-[(5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126350460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).