2-[(3Z)-3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide

C26H21N3O4S2 — CID 6246916

About 2-[(3Z)-3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide

2-[(3Z)-3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide (PubChem CID 6246916) has the molecular formula C26H21N3O4S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-[(3Z)-3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3Z)-3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide
• PubChem CID: 6246916
• Molecular Formula: C26H21N3O4S2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.10
• IUPAC Name: 2-[(3Z)-3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide
• SMILES: O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21)NCCc1ccccc1
• InChI: InChI=1S/C26H21N3O4S2/c30-21(27-13-12-17-7-2-1-3-8-17)16-28-20-11-5-4-10-19(20)22(24(28)31)23-25(32)29(26(34)35-23)15-18-9-6-14-33-18/h1-11,14H,12-13,15-16H2,(H,27,30)/b23-22-
• InChIKey: MSGGPZPDUXCOJM-FCQUAONHSA-N
• XLogP: 3.76
• TPSA: 82.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[(3Z)-3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[(3Z)-3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide (CID 6246916) is 2-[(3Z)-3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide.

What is the SMILES notation for 2-[(3Z)-3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide?

The canonical SMILES for 2-[(3Z)-3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide is O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21)NCCc1ccccc1.

What is the InChIKey of 2-[(3Z)-3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide?

The InChIKey is MSGGPZPDUXCOJM-FCQUAONHSA-N. The full InChI is InChI=1S/C26H21N3O4S2/c30-21(27-13-12-17-7-2-1-3-8-17)16-28-20-11-5-4-10-19(20)22(24(28)31)23-25(32)29(26(34)35-23)15-18-9-6-14-33-18/h1-11,14H,12-13,15-16H2,(H,27,30)/b23-22-.

What are the key properties of 2-[(3Z)-3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide?

2-[(3Z)-3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 503.61 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 6246916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).