2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C10H8N4O6S — CID 135800873

About 2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135800873) has the molecular formula C10H8N4O6S and a molecular weight of 312.26 g/mol. Its IUPAC name is 2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• PubChem CID: 135800873
• Molecular Formula: C10H8N4O6S
• Molecular Weight: 312.26 g/mol
• Exact Mass: 312.02
• IUPAC Name: 2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• SMILES: O=C(O)CC1S/C(=N\N=Cc2ccc([N+](=O)[O-])o2)NC1=O
• InChI: InChI=1S/C10H8N4O6S/c15-8(16)3-6-9(17)12-10(21-6)13-11-4-5-1-2-7(20-5)14(18)19/h1-2,4,6H,3H2,(H,15,16)(H,12,13,17)
• InChIKey: AOCLKLOOJJFEKK-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 147.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.26
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The IUPAC name of 2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135800873) is 2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

What is the SMILES notation for 2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The canonical SMILES for 2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1S/C(=N\N=Cc2ccc([N+](=O)[O-])o2)NC1=O.

What is the InChIKey of 2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The InChIKey is AOCLKLOOJJFEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O6S/c15-8(16)3-6-9(17)12-10(21-6)13-11-4-5-1-2-7(20-5)14(18)19/h1-2,4,6H,3H2,(H,15,16)(H,12,13,17).

What are the key properties of 2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 312.26 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135800873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).