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

C25H19N3O6S2 — CID 126347312

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

N-(2-methoxyphenyl)-2-[4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126347312) has the molecular formula C25H19N3O6S2 and a molecular weight of 521.58 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-methoxyphenyl)-2-[4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126347312
• Molecular Formula: C25H19N3O6S2
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.07
• IUPAC Name: N-(2-methoxyphenyl)-2-[4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1
• InChI: InChI=1S/C25H19N3O6S2/c1-33-21-8-3-2-7-20(21)26-23(29)15-34-19-11-9-16(10-12-19)13-22-24(30)27(25(35)36-22)17-5-4-6-18(14-17)28(31)32/h2-14H,15H2,1H3,(H,26,29)/b22-13+
• InChIKey: ALDZTAFMJOXCCP-LPYMAVHISA-N
• XLogP: 5.03
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	5.03
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 N-(2-methoxyphenyl)-2-[4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2-methoxyphenyl)-2-[4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126347312) is N-(2-methoxyphenyl)-2-[4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2-methoxyphenyl)-2-[4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is COc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1.

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

The InChIKey is ALDZTAFMJOXCCP-LPYMAVHISA-N. The full InChI is InChI=1S/C25H19N3O6S2/c1-33-21-8-3-2-7-20(21)26-23(29)15-34-19-11-9-16(10-12-19)13-22-24(30)27(25(35)36-22)17-5-4-6-18(14-17)28(31)32/h2-14H,15H2,1H3,(H,26,29)/b22-13+.

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

N-(2-methoxyphenyl)-2-[4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 521.58 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-2-[4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126347312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).