(5E)-3-[6-(1H-indol-3-yl)-3-oxohexyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione

C26H24N2O3S — CID 165098106

About (5E)-3-[6-(1H-indol-3-yl)-3-oxohexyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[6-(1H-indol-3-yl)-3-oxohexyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 165098106) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is (5E)-3-[6-(1H-indol-3-yl)-3-oxohexyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[6-(1H-indol-3-yl)-3-oxohexyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 165098106
• Molecular Formula: C26H24N2O3S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.15
• IUPAC Name: (5E)-3-[6-(1H-indol-3-yl)-3-oxohexyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CCCc1c[nH]c2ccccc12)CCN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O
• InChI: InChI=1S/C26H24N2O3S/c29-21(12-7-11-20-18-27-23-14-5-4-13-22(20)23)16-17-28-25(30)24(32-26(28)31)15-6-10-19-8-2-1-3-9-19/h1-6,8-10,13-15,18,27H,7,11-12,16-17H2/b10-6+,24-15+
• InChIKey: XVVXFNJILQFERG-QIMCEDDDSA-N
• XLogP: 5.74
• TPSA: 70.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[6-(1H-indol-3-yl)-3-oxohexyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[6-(1H-indol-3-yl)-3-oxohexyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione (CID 165098106) is (5E)-3-[6-(1H-indol-3-yl)-3-oxohexyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[6-(1H-indol-3-yl)-3-oxohexyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[6-(1H-indol-3-yl)-3-oxohexyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione is O=C(CCCc1c[nH]c2ccccc12)CCN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O.

What is the InChIKey of (5E)-3-[6-(1H-indol-3-yl)-3-oxohexyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is XVVXFNJILQFERG-QIMCEDDDSA-N. The full InChI is InChI=1S/C26H24N2O3S/c29-21(12-7-11-20-18-27-23-14-5-4-13-22(20)23)16-17-28-25(30)24(32-26(28)31)15-6-10-19-8-2-1-3-9-19/h1-6,8-10,13-15,18,27H,7,11-12,16-17H2/b10-6+,24-15+.

What are the key properties of (5E)-3-[6-(1H-indol-3-yl)-3-oxohexyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[6-(1H-indol-3-yl)-3-oxohexyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 444.56 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[6-(1H-indol-3-yl)-3-oxohexyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 165098106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).