5-amino-2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoic acid

C17H18N2O6S2 — CID 18841607

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

5-amino-2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoic acid (PubChem CID 18841607) has the molecular formula C17H18N2O6S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is 5-amino-2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
• PubChem CID: 18841607
• Molecular Formula: C17H18N2O6S2
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.06
• IUPAC Name: 5-amino-2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
• SMILES: COc1ccc(/C=C2\SC(=S)N(C(CCC(N)=O)C(=O)O)C2=O)c(OC)c1
• InChI: InChI=1S/C17H18N2O6S2/c1-24-10-4-3-9(12(8-10)25-2)7-13-15(21)19(17(26)27-13)11(16(22)23)5-6-14(18)20/h3-4,7-8,11H,5-6H2,1-2H3,(H2,18,20)(H,22,23)/b13-7-
• InChIKey: FECSEXDRANGBLM-QPEQYQDCSA-N
• XLogP: 1.62
• TPSA: 119.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 5-amino-2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoic acid (CID 18841607) is 5-amino-2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoic acid.

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

The canonical SMILES for 5-amino-2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoic acid is COc1ccc(/C=C2\SC(=S)N(C(CCC(N)=O)C(=O)O)C2=O)c(OC)c1.

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

The InChIKey is FECSEXDRANGBLM-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H18N2O6S2/c1-24-10-4-3-9(12(8-10)25-2)7-13-15(21)19(17(26)27-13)11(16(22)23)5-6-14(18)20/h3-4,7-8,11H,5-6H2,1-2H3,(H2,18,20)(H,22,23)/b13-7-.

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

5-amino-2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoic acid has a molecular weight of 410.47 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoic acid is sourced from PubChem (CID 18841607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).