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

C23H21ClN4O7S — CID 126279944

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

N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126279944) has the molecular formula C23H21ClN4O7S and a molecular weight of 532.96 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-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-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126279944
• Molecular Formula: C23H21ClN4O7S
• Molecular Weight: 532.96 g/mol
• Exact Mass: 532.08
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc([N+](=O)[O-])ccc3N3CCOCC3)C2=O)cc1Cl
• InChI: InChI=1S/C23H21ClN4O7S/c1-34-19-5-2-15(12-17(19)24)25-21(29)13-27-22(30)20(36-23(27)31)11-14-10-16(28(32)33)3-4-18(14)26-6-8-35-9-7-26/h2-5,10-12H,6-9,13H2,1H3,(H,25,29)/b20-11-
• InChIKey: SMXARVOGQLYCTR-JAIQZWGSSA-N
• XLogP: 3.77
• TPSA: 131.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.96
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-chloro-4-methoxyphenyl)-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-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126279944) is N-(3-chloro-4-methoxyphenyl)-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-chloro-4-methoxyphenyl)-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-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc([N+](=O)[O-])ccc3N3CCOCC3)C2=O)cc1Cl.

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

The InChIKey is SMXARVOGQLYCTR-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H21ClN4O7S/c1-34-19-5-2-15(12-17(19)24)25-21(29)13-27-22(30)20(36-23(27)31)11-14-10-16(28(32)33)3-4-18(14)26-6-8-35-9-7-26/h2-5,10-12H,6-9,13H2,1H3,(H,25,29)/b20-11-.

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

N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 532.96 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126279944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).