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

C21H19FN4O5S — CID 16609402

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

N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-nitroanilino)propanamide (PubChem CID 16609402) has the molecular formula C21H19FN4O5S and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-nitroanilino)propanamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-nitroanilino)propanamide
• PubChem CID: 16609402
• Molecular Formula: C21H19FN4O5S
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.11
• IUPAC Name: N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-nitroanilino)propanamide
• SMILES: O=C(CCNc1ccccc1[N+](=O)[O-])NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C21H19FN4O5S/c22-15-7-5-14(6-8-15)13-18-20(28)25(21(29)32-18)12-11-24-19(27)9-10-23-16-3-1-2-4-17(16)26(30)31/h1-8,13,23H,9-12H2,(H,24,27)/b18-13-
• InChIKey: TXTZIUYPXNKTCP-AQTBWJFISA-N
• XLogP: 3.39
• TPSA: 121.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
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-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-nitroanilino)propanamide?

The IUPAC name of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-nitroanilino)propanamide (CID 16609402) is N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-nitroanilino)propanamide.

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

The canonical SMILES for N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-nitroanilino)propanamide is O=C(CCNc1ccccc1[N+](=O)[O-])NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O.

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

The InChIKey is TXTZIUYPXNKTCP-AQTBWJFISA-N. The full InChI is InChI=1S/C21H19FN4O5S/c22-15-7-5-14(6-8-15)13-18-20(28)25(21(29)32-18)12-11-24-19(27)9-10-23-16-3-1-2-4-17(16)26(30)31/h1-8,13,23H,9-12H2,(H,24,27)/b18-13-.

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

N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-nitroanilino)propanamide has a molecular weight of 458.47 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 16609402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).