2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide

C25H17Cl2N3O6S2 — CID 126344111

About 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide

2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide (PubChem CID 126344111) has the molecular formula C25H17Cl2N3O6S2 and a molecular weight of 590.47 g/mol. Its IUPAC name is 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
• PubChem CID: 126344111
• Molecular Formula: C25H17Cl2N3O6S2
• Molecular Weight: 590.47 g/mol
• Exact Mass: 588.99
• IUPAC Name: 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H17Cl2N3O6S2/c1-35-21-9-14(10-22-24(32)29(25(37)38-22)19-7-6-15(26)11-18(19)27)5-8-20(21)36-13-23(31)28-16-3-2-4-17(12-16)30(33)34/h2-12H,13H2,1H3,(H,28,31)/b22-10+
• InChIKey: APKQGMLCEIAGCZ-LSHDLFTRSA-N
• XLogP: 6.33
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.47
LogP ≤ 5	6.33
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide (CID 126344111) is 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide is COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide?

The InChIKey is APKQGMLCEIAGCZ-LSHDLFTRSA-N. The full InChI is InChI=1S/C25H17Cl2N3O6S2/c1-35-21-9-14(10-22-24(32)29(25(37)38-22)19-7-6-15(26)11-18(19)27)5-8-20(21)36-13-23(31)28-16-3-2-4-17(12-16)30(33)34/h2-12H,13H2,1H3,(H,28,31)/b22-10+.

What are the key properties of 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide?

2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide has a molecular weight of 590.47 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 126344111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).