[2-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate

C22H21FN4O6S — CID 16572868

About [2-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate

[2-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate (PubChem CID 16572868) has the molecular formula C22H21FN4O6S and a molecular weight of 488.50 g/mol. Its IUPAC name is [2-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
• PubChem CID: 16572868
• Molecular Formula: C22H21FN4O6S
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.12
• IUPAC Name: [2-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
• SMILES: CCCn1nc(C(=O)OCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)ccc1=O
• InChI: InChI=1S/C22H21FN4O6S/c1-2-10-27-19(29)8-7-16(25-27)21(31)33-13-18(28)24-9-11-26-20(30)17(34-22(26)32)12-14-5-3-4-6-15(14)23/h3-8,12H,2,9-11,13H2,1H3,(H,24,28)/b17-12-
• InChIKey: MQRBLIOBIGAUAM-ATVHPVEESA-N
• XLogP: 1.80
• TPSA: 127.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate?

The IUPAC name of [2-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate (CID 16572868) is [2-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate.

What is the SMILES notation for [2-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate?

The canonical SMILES for [2-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate is CCCn1nc(C(=O)OCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)ccc1=O.

What is the InChIKey of [2-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate?

The InChIKey is MQRBLIOBIGAUAM-ATVHPVEESA-N. The full InChI is InChI=1S/C22H21FN4O6S/c1-2-10-27-19(29)8-7-16(25-27)21(31)33-13-18(28)24-9-11-26-20(30)17(34-22(26)32)12-14-5-3-4-6-15(14)23/h3-8,12H,2,9-11,13H2,1H3,(H,24,28)/b17-12-.

What are the key properties of [2-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate?

[2-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate has a molecular weight of 488.50 g/mol, XLogP of 1.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate is sourced from PubChem (CID 16572868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).