2-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid

C16H16N2O6S2 — CID 3773954

About 2-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid

2-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid (PubChem CID 3773954) has the molecular formula C16H16N2O6S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
• PubChem CID: 3773954
• Molecular Formula: C16H16N2O6S2
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.04
• IUPAC Name: 2-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
• SMILES: CC(C)CC(C(=O)O)N1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)SC1=S
• InChI: InChI=1S/C16H16N2O6S2/c1-8(2)5-11(15(21)22)17-14(20)13(26-16(17)25)7-9-6-10(18(23)24)3-4-12(9)19/h3-4,6-8,11,19H,5H2,1-2H3,(H,21,22)
• InChIKey: OZNSHGKPNHWCRH-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 120.98 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	396.45
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid?

The IUPAC name of 2-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid (CID 3773954) is 2-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid.

What is the SMILES notation for 2-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid?

The canonical SMILES for 2-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)SC1=S.

What is the InChIKey of 2-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid?

The InChIKey is OZNSHGKPNHWCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S2/c1-8(2)5-11(15(21)22)17-14(20)13(26-16(17)25)7-9-6-10(18(23)24)3-4-12(9)19/h3-4,6-8,11,19H,5H2,1-2H3,(H,21,22).

What are the key properties of 2-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid?

2-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid has a molecular weight of 396.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid is sourced from PubChem (CID 3773954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).