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

C20H16N2O8S2 — CID 3129070

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

2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanedioic acid (PubChem CID 3129070) has the molecular formula C20H16N2O8S2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanedioic acid.

Molecular Properties

• Compound Name: 2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanedioic acid
• PubChem CID: 3129070
• Molecular Formula: C20H16N2O8S2
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.03
• IUPAC Name: 2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanedioic acid
• SMILES: O=C(O)CCCC(C(=O)O)N1C(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S
• InChI: InChI=1S/C20H16N2O8S2/c23-17(24)3-1-2-14(19(26)27)21-18(25)16(32-20(21)31)10-13-8-9-15(30-13)11-4-6-12(7-5-11)22(28)29/h4-10,14H,1-3H2,(H,23,24)(H,26,27)
• InChIKey: QLQUIBKJMFTJLG-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 151.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanedioic acid?

The IUPAC name of 2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanedioic acid (CID 3129070) is 2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanedioic acid.

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

The canonical SMILES for 2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanedioic acid is O=C(O)CCCC(C(=O)O)N1C(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S.

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

The InChIKey is QLQUIBKJMFTJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O8S2/c23-17(24)3-1-2-14(19(26)27)21-18(25)16(32-20(21)31)10-13-8-9-15(30-13)11-4-6-12(7-5-11)22(28)29/h4-10,14H,1-3H2,(H,23,24)(H,26,27).

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

2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanedioic acid has a molecular weight of 476.49 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanedioic acid is sourced from PubChem (CID 3129070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).