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

C18H12N2O8S2 — CID 6196625

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

2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (PubChem CID 6196625) has the molecular formula C18H12N2O8S2 and a molecular weight of 448.43 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
• PubChem CID: 6196625
• Molecular Formula: C18H12N2O8S2
• Molecular Weight: 448.43 g/mol
• Exact Mass: 448.00
• IUPAC Name: 2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
• SMILES: O=C(O)CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S
• InChI: InChI=1S/C18H12N2O8S2/c21-15(22)8-12(17(24)25)19-16(23)14(30-18(19)29)7-9-5-6-13(28-9)10-3-1-2-4-11(10)20(26)27/h1-7,12H,8H2,(H,21,22)(H,24,25)/b14-7-
• InChIKey: DJFKKVWGDIOYDZ-AUWJEWJLSA-N
• XLogP: 2.98
• TPSA: 151.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.43
LogP ≤ 5	2.98
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-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?

The IUPAC name of 2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (CID 6196625) is 2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.

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

The canonical SMILES for 2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is O=C(O)CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S.

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

The InChIKey is DJFKKVWGDIOYDZ-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H12N2O8S2/c21-15(22)8-12(17(24)25)19-16(23)14(30-18(19)29)7-9-5-6-13(28-9)10-3-1-2-4-11(10)20(26)27/h1-7,12H,8H2,(H,21,22)(H,24,25)/b14-7-.

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

2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid has a molecular weight of 448.43 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is sourced from PubChem (CID 6196625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).