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

C17H14N4O6S — CID 135746170

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

2-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135746170) has the molecular formula C17H14N4O6S and a molecular weight of 402.39 g/mol. Its IUPAC name is 2-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• PubChem CID: 135746170
• Molecular Formula: C17H14N4O6S
• Molecular Weight: 402.39 g/mol
• Exact Mass: 402.06
• IUPAC Name: 2-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• SMILES: Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=N/N=C2/NC(=O)C(CC(=O)O)S2)o1
• InChI: InChI=1S/C17H14N4O6S/c1-9-6-10(21(25)26)2-4-12(9)13-5-3-11(27-13)8-18-20-17-19-16(24)14(28-17)7-15(22)23/h2-6,8,14H,7H2,1H3,(H,22,23)(H,19,20,24)
• InChIKey: RXRCDPOAZGEKHX-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 147.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.39
LogP ≤ 5	2.56
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-(2-methyl-4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The IUPAC name of 2-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135746170) is 2-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

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

The canonical SMILES for 2-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=N/N=C2/NC(=O)C(CC(=O)O)S2)o1.

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

The InChIKey is RXRCDPOAZGEKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O6S/c1-9-6-10(21(25)26)2-4-12(9)13-5-3-11(27-13)8-18-20-17-19-16(24)14(28-17)7-15(22)23/h2-6,8,14H,7H2,1H3,(H,22,23)(H,19,20,24).

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

2-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 402.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135746170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).