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

C29H33N3O3S2 — CID 3853502

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

N-(2,4-dimethylphenyl)-2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (PubChem CID 3853502) has the molecular formula C29H33N3O3S2 and a molecular weight of 535.74 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
• PubChem CID: 3853502
• Molecular Formula: C29H33N3O3S2
• Molecular Weight: 535.74 g/mol
• Exact Mass: 535.20
• IUPAC Name: N-(2,4-dimethylphenyl)-2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
• SMILES: CCCCC(CC)CN1C(=O)C(=C2C(=O)N(CC(=O)Nc3ccc(C)cc3C)c3ccccc32)SC1=S
• InChI: InChI=1S/C29H33N3O3S2/c1-5-7-10-20(6-2)16-32-28(35)26(37-29(32)36)25-21-11-8-9-12-23(21)31(27(25)34)17-24(33)30-22-14-13-18(3)15-19(22)4/h8-9,11-15,20H,5-7,10,16-17H2,1-4H3,(H,30,33)
• InChIKey: KFWCFAMMSZLFPE-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.74
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of N-(2,4-dimethylphenyl)-2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (CID 3853502) is N-(2,4-dimethylphenyl)-2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.

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

The canonical SMILES for N-(2,4-dimethylphenyl)-2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is CCCCC(CC)CN1C(=O)C(=C2C(=O)N(CC(=O)Nc3ccc(C)cc3C)c3ccccc32)SC1=S.

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

The InChIKey is KFWCFAMMSZLFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S2/c1-5-7-10-20(6-2)16-32-28(35)26(37-29(32)36)25-21-11-8-9-12-23(21)31(27(25)34)17-24(33)30-22-14-13-18(3)15-19(22)4/h8-9,11-15,20H,5-7,10,16-17H2,1-4H3,(H,30,33).

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

N-(2,4-dimethylphenyl)-2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide has a molecular weight of 535.74 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-2-[3-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is sourced from PubChem (CID 3853502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).