2-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide

C28H24N2O5S2 — CID 126262274

About 2-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide

2-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 126262274) has the molecular formula C28H24N2O5S2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 2-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
• PubChem CID: 126262274
• Molecular Formula: C28H24N2O5S2
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.11
• IUPAC Name: 2-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c2)c(C)c1
• InChI: InChI=1S/C28H24N2O5S2/c1-17-6-8-22(18(2)10-17)29-26(31)15-33-21-5-3-4-19(11-21)13-25-27(32)30(28(36)37-25)14-20-7-9-23-24(12-20)35-16-34-23/h3-13H,14-16H2,1-2H3,(H,29,31)/b25-13-
• InChIKey: NWNSXCOPMJAMOZ-MXAYSNPKSA-N
• XLogP: 5.45
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	5.45
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-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide (CID 126262274) is 2-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide?

The canonical SMILES for 2-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c2)c(C)c1.

What is the InChIKey of 2-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide?

The InChIKey is NWNSXCOPMJAMOZ-MXAYSNPKSA-N. The full InChI is InChI=1S/C28H24N2O5S2/c1-17-6-8-22(18(2)10-17)29-26(31)15-33-21-5-3-4-19(11-21)13-25-27(32)30(28(36)37-25)14-20-7-9-23-24(12-20)35-16-34-23/h3-13H,14-16H2,1-2H3,(H,29,31)/b25-13-.

What are the key properties of 2-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide?

2-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 532.64 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126262274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).