2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-phenylacetamide

C29H25N3O5S2 — CID 6241334

About 2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-phenylacetamide

2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-phenylacetamide (PubChem CID 6241334) has the molecular formula C29H25N3O5S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-phenylacetamide
• PubChem CID: 6241334
• Molecular Formula: C29H25N3O5S2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.12
• IUPAC Name: 2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-phenylacetamide
• SMILES: COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccccc4)c4ccccc43)SC2=S)cc1OC
• InChI: InChI=1S/C29H25N3O5S2/c1-36-22-13-12-18(16-23(22)37-2)14-15-31-28(35)26(39-29(31)38)25-20-10-6-7-11-21(20)32(27(25)34)17-24(33)30-19-8-4-3-5-9-19/h3-13,16H,14-15,17H2,1-2H3,(H,30,33)/b26-25-
• InChIKey: BZZPPTVXUAUNBA-QPLCGJKRSA-N
• XLogP: 4.50
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	4.50
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-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-phenylacetamide?

The IUPAC name of 2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-phenylacetamide (CID 6241334) is 2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-phenylacetamide.

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

The canonical SMILES for 2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-phenylacetamide is COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccccc4)c4ccccc43)SC2=S)cc1OC.

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

The InChIKey is BZZPPTVXUAUNBA-QPLCGJKRSA-N. The full InChI is InChI=1S/C29H25N3O5S2/c1-36-22-13-12-18(16-23(22)37-2)14-15-31-28(35)26(39-29(31)38)25-20-10-6-7-11-21(20)32(27(25)34)17-24(33)30-19-8-4-3-5-9-19/h3-13,16H,14-15,17H2,1-2H3,(H,30,33)/b26-25-.

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

2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-phenylacetamide has a molecular weight of 559.67 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 6241334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).