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

C21H26N2O6S2 — CID 40851578

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

(2R)-2-[3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylbutanoic acid (PubChem CID 40851578) has the molecular formula C21H26N2O6S2 and a molecular weight of 466.58 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]-3-methylbutanoic 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]-3-methylbutanoic acid
• PubChem CID: 40851578
• Molecular Formula: C21H26N2O6S2
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.12
• IUPAC Name: (2R)-2-[3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylbutanoic acid
• SMILES: CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](C(=O)O)C(C)C)C2=O)cc1OC
• InChI: InChI=1S/C21H26N2O6S2/c1-5-29-14-7-6-13(10-15(14)28-4)11-16-19(25)23(21(30)31-16)9-8-17(24)22-18(12(2)3)20(26)27/h6-7,10-12,18H,5,8-9H2,1-4H3,(H,22,24)(H,26,27)/b16-11+/t18-/m1/s1
• InChIKey: PJBGXVMNROASAC-QIPHDZALSA-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 (2R)-2-[3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylbutanoic 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]-3-methylbutanoic acid (CID 40851578) is (2R)-2-[3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylbutanoic 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]-3-methylbutanoic 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]-3-methylbutanoic acid is CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](C(=O)O)C(C)C)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]-3-methylbutanoic acid?

The InChIKey is PJBGXVMNROASAC-QIPHDZALSA-N. The full InChI is InChI=1S/C21H26N2O6S2/c1-5-29-14-7-6-13(10-15(14)28-4)11-16-19(25)23(21(30)31-16)9-8-17(24)22-18(12(2)3)20(26)27/h6-7,10-12,18H,5,8-9H2,1-4H3,(H,22,24)(H,26,27)/b16-11+/t18-/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]-3-methylbutanoic acid?

(2R)-2-[3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylbutanoic 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 (2R)-2-[3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 40851578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).