2-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylpentanoic acid

C21H26N2O6S2 — CID 6207508

About 2-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylpentanoic acid

2-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylpentanoic acid (PubChem CID 6207508) has the molecular formula C21H26N2O6S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylpentanoic acid
• PubChem CID: 6207508
• Molecular Formula: C21H26N2O6S2
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.12
• IUPAC Name: 2-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)SC1=S)C(=O)O
• InChI: InChI=1S/C21H26N2O6S2/c1-5-12(2)18(20(26)27)22-17(24)8-9-23-19(25)16(31-21(23)30)11-13-6-7-14(28-3)15(10-13)29-4/h6-7,10-12,18H,5,8-9H2,1-4H3,(H,22,24)(H,26,27)/b16-11+
• InChIKey: XGHBTTNSKURAKG-LFIBNONCSA-N
• XLogP: 2.91
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	2.91
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 2-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylpentanoic acid?

The IUPAC name of 2-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylpentanoic acid (CID 6207508) is 2-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylpentanoic acid.

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

The canonical SMILES for 2-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)SC1=S)C(=O)O.

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

The InChIKey is XGHBTTNSKURAKG-LFIBNONCSA-N. The full InChI is InChI=1S/C21H26N2O6S2/c1-5-12(2)18(20(26)27)22-17(24)8-9-23-19(25)16(31-21(23)30)11-13-6-7-14(28-3)15(10-13)29-4/h6-7,10-12,18H,5,8-9H2,1-4H3,(H,22,24)(H,26,27)/b16-11+.

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

2-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylpentanoic acid has a molecular weight of 466.58 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 6207508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).