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

C22H28N2O6S2 — CID 40851566

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

(2R)-2-[3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid (PubChem CID 40851566) has the molecular formula C22H28N2O6S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is (2R)-2-[3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid
• PubChem CID: 40851566
• Molecular Formula: C22H28N2O6S2
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.14
• IUPAC Name: (2R)-2-[3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid
• SMILES: CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](CC(C)C)C(=O)O)C2=O)cc1OC
• InChI: InChI=1S/C22H28N2O6S2/c1-5-30-16-7-6-14(11-17(16)29-4)12-18-20(26)24(22(31)32-18)9-8-19(25)23-15(21(27)28)10-13(2)3/h6-7,11-13,15H,5,8-10H2,1-4H3,(H,23,25)(H,27,28)/b18-12+/t15-/m1/s1
• InChIKey: JVFZZNHPCBIVMN-GYZOOYGHSA-N
• XLogP: 3.30
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	3.30
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 (2R)-2-[3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid?

The IUPAC name of (2R)-2-[3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid (CID 40851566) is (2R)-2-[3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid.

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

The canonical SMILES for (2R)-2-[3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid is CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](CC(C)C)C(=O)O)C2=O)cc1OC.

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

The InChIKey is JVFZZNHPCBIVMN-GYZOOYGHSA-N. The full InChI is InChI=1S/C22H28N2O6S2/c1-5-30-16-7-6-14(11-17(16)29-4)12-18-20(26)24(22(31)32-18)9-8-19(25)23-15(21(27)28)10-13(2)3/h6-7,11-13,15H,5,8-10H2,1-4H3,(H,23,25)(H,27,28)/b18-12+/t15-/m1/s1.

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

(2R)-2-[3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid has a molecular weight of 480.61 g/mol, XLogP of 3.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 40851566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).