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

C29H33N3O3S2 — CID 3813432

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

2-[3-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide (PubChem CID 3813432) has the molecular formula C29H33N3O3S2 and a molecular weight of 535.74 g/mol. Its IUPAC name is 2-[3-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide
• PubChem CID: 3813432
• Molecular Formula: C29H33N3O3S2
• Molecular Weight: 535.74 g/mol
• Exact Mass: 535.20
• IUPAC Name: 2-[3-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide
• SMILES: CCCCCCCCN1C(=O)C(=C2C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S
• InChI: InChI=1S/C29H33N3O3S2/c1-2-3-4-5-6-12-19-31-28(35)26(37-29(31)36)25-22-15-10-11-16-23(22)32(27(25)34)20-24(33)30-18-17-21-13-8-7-9-14-21/h7-11,13-16H,2-6,12,17-20H2,1H3,(H,30,33)
• InChIKey: PQHXMTAOEMSKCC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.74
LogP ≤ 5	5.32
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': '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 2-[3-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[3-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide (CID 3813432) is 2-[3-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for 2-[3-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide is CCCCCCCCN1C(=O)C(=C2C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S.

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

The InChIKey is PQHXMTAOEMSKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S2/c1-2-3-4-5-6-12-19-31-28(35)26(37-29(31)36)25-22-15-10-11-16-23(22)32(27(25)34)20-24(33)30-18-17-21-13-8-7-9-14-21/h7-11,13-16H,2-6,12,17-20H2,1H3,(H,30,33).

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

2-[3-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 535.74 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 3813432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).