N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C23H15Cl2N3O6S — CID 126283077

About N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126283077) has the molecular formula C23H15Cl2N3O6S and a molecular weight of 532.36 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126283077
• Molecular Formula: C23H15Cl2N3O6S
• Molecular Weight: 532.36 g/mol
• Exact Mass: 531.01
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O
• InChI: InChI=1S/C23H15Cl2N3O6S/c1-12-2-3-13(24)8-18(12)26-21(29)11-27-22(30)20(35-23(27)31)10-15-5-7-19(34-15)16-9-14(28(32)33)4-6-17(16)25/h2-10H,11H2,1H3,(H,26,29)/b20-10+
• InChIKey: XYNDVPJLNIVMRP-KEBDBYFISA-N
• XLogP: 6.15
• 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	532.36
LogP ≤ 5	6.15
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-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126283077) is N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O.

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

The InChIKey is XYNDVPJLNIVMRP-KEBDBYFISA-N. The full InChI is InChI=1S/C23H15Cl2N3O6S/c1-12-2-3-13(24)8-18(12)26-21(29)11-27-22(30)20(35-23(27)31)10-15-5-7-19(34-15)16-9-14(28(32)33)4-6-17(16)25/h2-10H,11H2,1H3,(H,26,29)/b20-10+.

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

N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 532.36 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126283077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).