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

C22H19ClN4O6S — CID 126170817

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

N-(3-chlorophenyl)-2-[(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126170817) has the molecular formula C22H19ClN4O6S and a molecular weight of 502.94 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126170817
• Molecular Formula: C22H19ClN4O6S
• Molecular Weight: 502.94 g/mol
• Exact Mass: 502.07
• IUPAC Name: N-(3-chlorophenyl)-2-[(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C22H19ClN4O6S/c23-15-2-1-3-16(12-15)24-20(28)13-26-21(29)19(34-22(26)30)11-14-10-17(27(31)32)4-5-18(14)25-6-8-33-9-7-25/h1-5,10-12H,6-9,13H2,(H,24,28)/b19-11-
• InChIKey: JYLQYJSDMKRACA-ODLFYWEKSA-N
• XLogP: 3.76
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.94
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126170817) is N-(3-chlorophenyl)-2-[(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3-chlorophenyl)-2-[(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1=O)Nc1cccc(Cl)c1.

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

The InChIKey is JYLQYJSDMKRACA-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H19ClN4O6S/c23-15-2-1-3-16(12-15)24-20(28)13-26-21(29)19(34-22(26)30)11-14-10-17(27(31)32)4-5-18(14)25-6-8-33-9-7-25/h1-5,10-12H,6-9,13H2,(H,24,28)/b19-11-.

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

N-(3-chlorophenyl)-2-[(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 502.94 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126170817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).