N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide

C21H19FN6O4S — CID 16593246

About N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide

N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide (PubChem CID 16593246) has the molecular formula C21H19FN6O4S and a molecular weight of 470.49 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
• PubChem CID: 16593246
• Molecular Formula: C21H19FN6O4S
• Molecular Weight: 470.49 g/mol
• Exact Mass: 470.12
• IUPAC Name: N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
• SMILES: Cn1ncc2c(=O)n(CCC(=O)NCCN3C(=O)S/C(=C\c4ccccc4F)C3=O)cnc21
• InChI: InChI=1S/C21H19FN6O4S/c1-26-18-14(11-25-26)19(30)27(12-24-18)8-6-17(29)23-7-9-28-20(31)16(33-21(28)32)10-13-4-2-3-5-15(13)22/h2-5,10-12H,6-9H2,1H3,(H,23,29)/b16-10-
• InChIKey: JCJOIIUXPSVGAN-YBEGLDIGSA-N
• XLogP: 1.51
• TPSA: 119.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.49
LogP ≤ 5	1.51
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 N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide?

The IUPAC name of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide (CID 16593246) is N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide.

What is the SMILES notation for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide?

The canonical SMILES for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide is Cn1ncc2c(=O)n(CCC(=O)NCCN3C(=O)S/C(=C\c4ccccc4F)C3=O)cnc21.

What is the InChIKey of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide?

The InChIKey is JCJOIIUXPSVGAN-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H19FN6O4S/c1-26-18-14(11-25-26)19(30)27(12-24-18)8-6-17(29)23-7-9-28-20(31)16(33-21(28)32)10-13-4-2-3-5-15(13)22/h2-5,10-12H,6-9H2,1H3,(H,23,29)/b16-10-.

What are the key properties of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide?

N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide has a molecular weight of 470.49 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide is sourced from PubChem (CID 16593246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).