2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid

C15H13N3O7S — CID 16797909

About 2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid

2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid (PubChem CID 16797909) has the molecular formula C15H13N3O7S and a molecular weight of 379.35 g/mol. Its IUPAC name is 2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
• PubChem CID: 16797909
• Molecular Formula: C15H13N3O7S
• Molecular Weight: 379.35 g/mol
• Exact Mass: 379.05
• IUPAC Name: 2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
• SMILES: CC(NC(=O)CN1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O)C(=O)O
• InChI: InChI=1S/C15H13N3O7S/c1-8(14(21)22)16-12(19)7-17-13(20)11(26-15(17)23)6-9-2-4-10(5-3-9)18(24)25/h2-6,8H,7H2,1H3,(H,16,19)(H,21,22)/b11-6-
• InChIKey: QEYOGKONSCFNQS-WDZFZDKYSA-N
• XLogP: 1.22
• TPSA: 146.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.35
LogP ≤ 5	1.22
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 2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid (CID 16797909) is 2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid is CC(NC(=O)CN1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O)C(=O)O.

What is the InChIKey of 2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?

The InChIKey is QEYOGKONSCFNQS-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H13N3O7S/c1-8(14(21)22)16-12(19)7-17-13(20)11(26-15(17)23)6-9-2-4-10(5-3-9)18(24)25/h2-6,8H,7H2,1H3,(H,16,19)(H,21,22)/b11-6-.

What are the key properties of 2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?

2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid has a molecular weight of 379.35 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 16797909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).