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

C30H28N2O6S2 — CID 126248810

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

2-[4-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 126248810) has the molecular formula C30H28N2O6S2 and a molecular weight of 576.70 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
• PubChem CID: 126248810
• Molecular Formula: C30H28N2O6S2
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.14
• IUPAC Name: 2-[4-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)Nc1cc(C)cc(C)c1
• InChI: InChI=1S/C30H28N2O6S2/c1-4-35-25-12-20(5-7-23(25)36-16-28(33)31-22-10-18(2)9-19(3)11-22)14-27-29(34)32(30(39)40-27)15-21-6-8-24-26(13-21)38-17-37-24/h5-14H,4,15-17H2,1-3H3,(H,31,33)/b27-14-
• InChIKey: RVGJUFFZCQYJDK-VYYCAZPPSA-N
• XLogP: 5.85
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[4-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide (CID 126248810) is 2-[4-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide is CCOc1cc(/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)Nc1cc(C)cc(C)c1.

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

The InChIKey is RVGJUFFZCQYJDK-VYYCAZPPSA-N. The full InChI is InChI=1S/C30H28N2O6S2/c1-4-35-25-12-20(5-7-23(25)36-16-28(33)31-22-10-18(2)9-19(3)11-22)14-27-29(34)32(30(39)40-27)15-21-6-8-24-26(13-21)38-17-37-24/h5-14H,4,15-17H2,1-3H3,(H,31,33)/b27-14-.

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

2-[4-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 576.70 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126248810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).