N-(2,5-dimethylphenyl)-2-[3-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide

C26H27N3O4S2 — CID 3797810

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

N-(2,5-dimethylphenyl)-2-[3-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (PubChem CID 3797810) has the molecular formula C26H27N3O4S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[3-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-2-[3-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
• PubChem CID: 3797810
• Molecular Formula: C26H27N3O4S2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.14
• IUPAC Name: N-(2,5-dimethylphenyl)-2-[3-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
• SMILES: CCOCCCN1C(=O)C(=C2C(=O)N(CC(=O)Nc3cc(C)ccc3C)c3ccccc32)SC1=S
• InChI: InChI=1S/C26H27N3O4S2/c1-4-33-13-7-12-28-25(32)23(35-26(28)34)22-18-8-5-6-9-20(18)29(24(22)31)15-21(30)27-19-14-16(2)10-11-17(19)3/h5-6,8-11,14H,4,7,12-13,15H2,1-3H3,(H,27,30)
• InChIKey: QBQCLKAVWIZJNV-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	4.29
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': 'Aliphatic_long_chain', '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 N-(2,5-dimethylphenyl)-2-[3-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?

The IUPAC name of N-(2,5-dimethylphenyl)-2-[3-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (CID 3797810) is N-(2,5-dimethylphenyl)-2-[3-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.

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

The canonical SMILES for N-(2,5-dimethylphenyl)-2-[3-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is CCOCCCN1C(=O)C(=C2C(=O)N(CC(=O)Nc3cc(C)ccc3C)c3ccccc32)SC1=S.

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

The InChIKey is QBQCLKAVWIZJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S2/c1-4-33-13-7-12-28-25(32)23(35-26(28)34)22-18-8-5-6-9-20(18)29(24(22)31)15-21(30)27-19-14-16(2)10-11-17(19)3/h5-6,8-11,14H,4,7,12-13,15H2,1-3H3,(H,27,30).

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

N-(2,5-dimethylphenyl)-2-[3-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide has a molecular weight of 509.65 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-2-[3-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is sourced from PubChem (CID 3797810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).