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

C26H20Cl2N2O3S2 — CID 126268754

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

N-(3,5-dichlorophenyl)-2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126268754) has the molecular formula C26H20Cl2N2O3S2 and a molecular weight of 543.50 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dichlorophenyl)-2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126268754
• Molecular Formula: C26H20Cl2N2O3S2
• Molecular Weight: 543.50 g/mol
• Exact Mass: 542.03
• IUPAC Name: N-(3,5-dichlorophenyl)-2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: O=C(COc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1)Nc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C26H20Cl2N2O3S2/c27-19-13-20(28)15-21(14-19)29-24(31)16-33-22-8-6-18(7-9-22)12-23-25(32)30(26(34)35-23)11-10-17-4-2-1-3-5-17/h1-9,12-15H,10-11,16H2,(H,29,31)/b23-12-
• InChIKey: IZHVLHJWSHKCLX-FMCGGJTJSA-N
• XLogP: 6.45
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-(3,5-dichlorophenyl)-2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3,5-dichlorophenyl)-2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126268754) is N-(3,5-dichlorophenyl)-2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(3,5-dichlorophenyl)-2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is O=C(COc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1)Nc1cc(Cl)cc(Cl)c1.

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

The InChIKey is IZHVLHJWSHKCLX-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H20Cl2N2O3S2/c27-19-13-20(28)15-21(14-19)29-24(31)16-33-22-8-6-18(7-9-22)12-23-25(32)30(26(34)35-23)11-10-17-4-2-1-3-5-17/h1-9,12-15H,10-11,16H2,(H,29,31)/b23-12-.

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

N-(3,5-dichlorophenyl)-2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 543.50 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dichlorophenyl)-2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126268754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).