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

C20H16N2O8S2 — CID 18775510

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

2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (PubChem CID 18775510) has the molecular formula C20H16N2O8S2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
• PubChem CID: 18775510
• Molecular Formula: C20H16N2O8S2
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.03
• IUPAC Name: 2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
• SMILES: Cc1ccc(-c2ccc(/C=C3/SC(=S)N(C(CCC(=O)O)C(=O)O)C3=O)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C20H16N2O8S2/c1-10-2-4-12(14(8-10)22(28)29)15-6-3-11(30-15)9-16-18(25)21(20(31)32-16)13(19(26)27)5-7-17(23)24/h2-4,6,8-9,13H,5,7H2,1H3,(H,23,24)(H,26,27)/b16-9+
• InChIKey: ZZAWYLGJGWENSC-CXUHLZMHSA-N
• XLogP: 3.68
• TPSA: 151.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	3.68
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-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?

The IUPAC name of 2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (CID 18775510) is 2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.

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

The canonical SMILES for 2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is Cc1ccc(-c2ccc(/C=C3/SC(=S)N(C(CCC(=O)O)C(=O)O)C3=O)o2)c([N+](=O)[O-])c1.

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

The InChIKey is ZZAWYLGJGWENSC-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H16N2O8S2/c1-10-2-4-12(14(8-10)22(28)29)15-6-3-11(30-15)9-16-18(25)21(20(31)32-16)13(19(26)27)5-7-17(23)24/h2-4,6,8-9,13H,5,7H2,1H3,(H,23,24)(H,26,27)/b16-9+.

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

2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid has a molecular weight of 476.49 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is sourced from PubChem (CID 18775510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).