10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid

C20H24N2O5S2 — CID 27429283

About 10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid

10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid (PubChem CID 27429283) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid.

Molecular Properties

• Compound Name: 10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
• PubChem CID: 27429283
• Molecular Formula: C20H24N2O5S2
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.11
• IUPAC Name: 10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
• SMILES: O=C(O)CCCCCCCCCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S
• InChI: InChI=1S/C20H24N2O5S2/c23-18(24)11-6-4-2-1-3-5-7-12-21-19(25)17(29-20(21)28)14-15-9-8-10-16(13-15)22(26)27/h8-10,13-14H,1-7,11-12H2,(H,23,24)/b17-14-
• InChIKey: AURANSBROZISHI-VKAVYKQESA-N
• XLogP: 5.00
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid?

The IUPAC name of 10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid (CID 27429283) is 10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid.

What is the SMILES notation for 10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid?

The canonical SMILES for 10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid is O=C(O)CCCCCCCCCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S.

What is the InChIKey of 10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid?

The InChIKey is AURANSBROZISHI-VKAVYKQESA-N. The full InChI is InChI=1S/C20H24N2O5S2/c23-18(24)11-6-4-2-1-3-5-7-12-21-19(25)17(29-20(21)28)14-15-9-8-10-16(13-15)22(26)27/h8-10,13-14H,1-7,11-12H2,(H,23,24)/b17-14-.

What are the key properties of 10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid?

10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid has a molecular weight of 436.56 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid is sourced from PubChem (CID 27429283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).