3-[(5E)-5-[(Z)-4-(1-benzyl-3-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrol-2-yl)but-3-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C25H28N2O3S2 — CID 139394945

About 3-[(5E)-5-[(Z)-4-(1-benzyl-3-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrol-2-yl)but-3-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5E)-5-[(Z)-4-(1-benzyl-3-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrol-2-yl)but-3-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 139394945) has the molecular formula C25H28N2O3S2 and a molecular weight of 468.64 g/mol. Its IUPAC name is 3-[(5E)-5-[(Z)-4-(1-benzyl-3-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrol-2-yl)but-3-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5E)-5-[(Z)-4-(1-benzyl-3-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrol-2-yl)but-3-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 139394945
• Molecular Formula: C25H28N2O3S2
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.15
• IUPAC Name: 3-[(5E)-5-[(Z)-4-(1-benzyl-3-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrol-2-yl)but-3-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CC1=C(/C=C\C/C=C2/SC(=S)N(CCC(=O)O)C2=O)N(Cc2ccccc2)C2CCCC12
• InChI: InChI=1S/C25H28N2O3S2/c1-17-19-10-7-12-21(19)27(16-18-8-3-2-4-9-18)20(17)11-5-6-13-22-24(30)26(25(31)32-22)15-14-23(28)29/h2-5,8-9,11,13,19,21H,6-7,10,12,14-16H2,1H3,(H,28,29)/b11-5-,22-13+
• InChIKey: XUWIIQJRKACUQL-CZQUMKSFSA-N
• XLogP: 5.11
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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 3-[(5E)-5-[(Z)-4-(1-benzyl-3-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrol-2-yl)but-3-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5E)-5-[(Z)-4-(1-benzyl-3-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrol-2-yl)but-3-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 139394945) is 3-[(5E)-5-[(Z)-4-(1-benzyl-3-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrol-2-yl)but-3-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(5E)-5-[(Z)-4-(1-benzyl-3-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrol-2-yl)but-3-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(5E)-5-[(Z)-4-(1-benzyl-3-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrol-2-yl)but-3-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CC1=C(/C=C\C/C=C2/SC(=S)N(CCC(=O)O)C2=O)N(Cc2ccccc2)C2CCCC12.

What is the InChIKey of 3-[(5E)-5-[(Z)-4-(1-benzyl-3-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrol-2-yl)but-3-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is XUWIIQJRKACUQL-CZQUMKSFSA-N. The full InChI is InChI=1S/C25H28N2O3S2/c1-17-19-10-7-12-21(19)27(16-18-8-3-2-4-9-18)20(17)11-5-6-13-22-24(30)26(25(31)32-22)15-14-23(28)29/h2-5,8-9,11,13,19,21H,6-7,10,12,14-16H2,1H3,(H,28,29)/b11-5-,22-13+.

What are the key properties of 3-[(5E)-5-[(Z)-4-(1-benzyl-3-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrol-2-yl)but-3-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[(5E)-5-[(Z)-4-(1-benzyl-3-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrol-2-yl)but-3-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 468.64 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[(Z)-4-(1-benzyl-3-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrol-2-yl)but-3-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 139394945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).