(2S)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid

C21H24N2O4S2 — CID 40851648

About (2S)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid

(2S)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid (PubChem CID 40851648) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (2S)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid
• PubChem CID: 40851648
• Molecular Formula: C21H24N2O4S2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.12
• IUPAC Name: (2S)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid
• SMILES: CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)N[C@H](C(=O)O)C(C)C)C1=O
• InChI: InChI=1S/C21H24N2O4S2/c1-13(2)18(20(26)27)22-17(24)9-10-23-19(25)16(29-21(23)28)12-14(3)11-15-7-5-4-6-8-15/h4-8,11-13,18H,9-10H2,1-3H3,(H,22,24)(H,26,27)/b14-11+,16-12+/t18-/m0/s1
• InChIKey: ARTYIAJULXOKLB-AZBRHKLVSA-N
• XLogP: 3.45
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (2S)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid?

The IUPAC name of (2S)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid (CID 40851648) is (2S)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid.

What is the SMILES notation for (2S)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid?

The canonical SMILES for (2S)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid is CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)N[C@H](C(=O)O)C(C)C)C1=O.

What is the InChIKey of (2S)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid?

The InChIKey is ARTYIAJULXOKLB-AZBRHKLVSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-13(2)18(20(26)27)22-17(24)9-10-23-19(25)16(29-21(23)28)12-14(3)11-15-7-5-4-6-8-15/h4-8,11-13,18H,9-10H2,1-3H3,(H,22,24)(H,26,27)/b14-11+,16-12+/t18-/m0/s1.

What are the key properties of (2S)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid?

(2S)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid has a molecular weight of 432.57 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid is sourced from PubChem (CID 40851648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).