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

C22H14ClN3O6S — CID 126176150

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

N-(3-chlorophenyl)-2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126176150) has the molecular formula C22H14ClN3O6S and a molecular weight of 483.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126176150
• Molecular Formula: C22H14ClN3O6S
• Molecular Weight: 483.89 g/mol
• Exact Mass: 483.03
• IUPAC Name: N-(3-chlorophenyl)-2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C22H14ClN3O6S/c23-14-2-1-3-15(10-14)24-20(27)12-25-21(28)19(33-22(25)29)11-17-8-9-18(32-17)13-4-6-16(7-5-13)26(30)31/h1-11H,12H2,(H,24,27)/b19-11+
• InChIKey: SMGPFTCQVBHKPM-YBFXNURJSA-N
• XLogP: 5.18
• TPSA: 122.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.89
LogP ≤ 5	5.18
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-(3-chlorophenyl)-2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126176150) is N-(3-chlorophenyl)-2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3-chlorophenyl)-2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O)Nc1cccc(Cl)c1.

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

The InChIKey is SMGPFTCQVBHKPM-YBFXNURJSA-N. The full InChI is InChI=1S/C22H14ClN3O6S/c23-14-2-1-3-15(10-14)24-20(27)12-25-21(28)19(33-22(25)29)11-17-8-9-18(32-17)13-4-6-16(7-5-13)26(30)31/h1-11H,12H2,(H,24,27)/b19-11+.

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

N-(3-chlorophenyl)-2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 483.89 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126176150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).