3-[[2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

C18H14N2O5S2 — CID 27425970

About 3-[[2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

3-[[2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (PubChem CID 27425970) has the molecular formula C18H14N2O5S2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[[2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
• PubChem CID: 27425970
• Molecular Formula: C18H14N2O5S2
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.03
• IUPAC Name: 3-[[2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
• SMILES: Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cccc(C(=O)O)c3)C2=O)o1
• InChI: InChI=1S/C18H14N2O5S2/c1-10-5-6-13(25-10)8-14-16(22)20(18(26)27-14)9-15(21)19-12-4-2-3-11(7-12)17(23)24/h2-8H,9H2,1H3,(H,19,21)(H,23,24)/b14-8-
• InChIKey: UOVXWBGYEOSVCF-ZSOIEALJSA-N
• XLogP: 3.13
• TPSA: 99.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?

The IUPAC name of 3-[[2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (CID 27425970) is 3-[[2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.

What is the SMILES notation for 3-[[2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?

The canonical SMILES for 3-[[2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cccc(C(=O)O)c3)C2=O)o1.

What is the InChIKey of 3-[[2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?

The InChIKey is UOVXWBGYEOSVCF-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H14N2O5S2/c1-10-5-6-13(25-10)8-14-16(22)20(18(26)27-14)9-15(21)19-12-4-2-3-11(7-12)17(23)24/h2-8H,9H2,1H3,(H,19,21)(H,23,24)/b14-8-.

What are the key properties of 3-[[2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?

3-[[2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid has a molecular weight of 402.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 27425970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).