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

C24H21N3O5S3 — CID 6051650

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

2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 6051650) has the molecular formula C24H21N3O5S3 and a molecular weight of 527.65 g/mol. Its IUPAC name is 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 6051650
• Molecular Formula: C24H21N3O5S3
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.06
• IUPAC Name: 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c3ccccc32)c1
• InChI: InChI=1S/C24H21N3O5S3/c1-14-5-4-6-15(11-14)25-19(28)12-26-18-8-3-2-7-17(18)20(22(26)29)21-23(30)27(24(33)34-21)16-9-10-35(31,32)13-16/h2-8,11,16H,9-10,12-13H2,1H3,(H,25,28)/b21-20-
• InChIKey: YBFXBKMHIPJAKI-MRCUWXFGSA-N
• XLogP: 2.74
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
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 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide (CID 6051650) is 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c3ccccc32)c1.

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

The InChIKey is YBFXBKMHIPJAKI-MRCUWXFGSA-N. The full InChI is InChI=1S/C24H21N3O5S3/c1-14-5-4-6-15(11-14)25-19(28)12-26-18-8-3-2-7-17(18)20(22(26)29)21-23(30)27(24(33)34-21)16-9-10-35(31,32)13-16/h2-8,11,16H,9-10,12-13H2,1H3,(H,25,28)/b21-20-.

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

2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 527.65 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 6051650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).