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

C16H12N4O6S — CID 135599638

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

2-[(2Z)-2-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135599638) has the molecular formula C16H12N4O6S and a molecular weight of 388.36 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• PubChem CID: 135599638
• Molecular Formula: C16H12N4O6S
• Molecular Weight: 388.36 g/mol
• Exact Mass: 388.05
• IUPAC Name: 2-[(2Z)-2-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• SMILES: O=C(O)CC1S/C(=N\N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)NC1=O
• InChI: InChI=1S/C16H12N4O6S/c21-14(22)7-13-15(23)18-16(27-13)19-17-8-11-4-5-12(26-11)9-2-1-3-10(6-9)20(24)25/h1-6,8,13H,7H2,(H,21,22)(H,18,19,23)/b17-8+
• InChIKey: FPVSTMRVJMXSIN-CAOOACKPSA-N
• XLogP: 2.25
• TPSA: 147.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.36
LogP ≤ 5	2.25
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-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The IUPAC name of 2-[(2Z)-2-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135599638) is 2-[(2Z)-2-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

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

The canonical SMILES for 2-[(2Z)-2-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1S/C(=N\N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)NC1=O.

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

The InChIKey is FPVSTMRVJMXSIN-CAOOACKPSA-N. The full InChI is InChI=1S/C16H12N4O6S/c21-14(22)7-13-15(23)18-16(27-13)19-17-8-11-4-5-12(26-11)9-2-1-3-10(6-9)20(24)25/h1-6,8,13H,7H2,(H,21,22)(H,18,19,23)/b17-8+.

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

2-[(2Z)-2-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 388.36 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135599638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).