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

C25H25N3O5S2 — CID 3766796

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

2-[3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 3766796) has the molecular formula C25H25N3O5S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 2-[3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
• PubChem CID: 3766796
• Molecular Formula: C25H25N3O5S2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.12
• IUPAC Name: 2-[3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
• SMILES: CCCCN1C(=O)C(=C2C(=O)N(CC(=O)Nc3ccc(OC)cc3OC)c3ccccc32)SC1=S
• InChI: InChI=1S/C25H25N3O5S2/c1-4-5-12-27-24(31)22(35-25(27)34)21-16-8-6-7-9-18(16)28(23(21)30)14-20(29)26-17-11-10-15(32-2)13-19(17)33-3/h6-11,13H,4-5,12,14H2,1-3H3,(H,26,29)
• InChIKey: KLZDQQLIDDUVRQ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.06
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-[3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2,4-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2,4-dimethoxyphenyl)acetamide (CID 3766796) is 2-[3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2,4-dimethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2,4-dimethoxyphenyl)acetamide is CCCCN1C(=O)C(=C2C(=O)N(CC(=O)Nc3ccc(OC)cc3OC)c3ccccc32)SC1=S.

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

The InChIKey is KLZDQQLIDDUVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S2/c1-4-5-12-27-24(31)22(35-25(27)34)21-16-8-6-7-9-18(16)28(23(21)30)14-20(29)26-17-11-10-15(32-2)13-19(17)33-3/h6-11,13H,4-5,12,14H2,1-3H3,(H,26,29).

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

2-[3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 511.63 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3766796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).