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

C26H20Cl2N2O3S2 — CID 126266743

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

N-(2,4-dichlorophenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126266743) has the molecular formula C26H20Cl2N2O3S2 and a molecular weight of 543.50 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dichlorophenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126266743
• Molecular Formula: C26H20Cl2N2O3S2
• Molecular Weight: 543.50 g/mol
• Exact Mass: 542.03
• IUPAC Name: N-(2,4-dichlorophenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(Cl)cc3Cl)c2)SC1=S
• InChI: InChI=1S/C26H20Cl2N2O3S2/c1-16(18-7-3-2-4-8-18)30-25(32)23(35-26(30)34)13-17-6-5-9-20(12-17)33-15-24(31)29-22-11-10-19(27)14-21(22)28/h2-14,16H,15H2,1H3,(H,29,31)/b23-13-/t16-/m0/s1
• InChIKey: SHVFKXACHJQFKO-YOBACFSGSA-N
• XLogP: 6.97
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	6.97
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-(2,4-dichlorophenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2,4-dichlorophenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126266743) is N-(2,4-dichlorophenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2,4-dichlorophenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(Cl)cc3Cl)c2)SC1=S.

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

The InChIKey is SHVFKXACHJQFKO-YOBACFSGSA-N. The full InChI is InChI=1S/C26H20Cl2N2O3S2/c1-16(18-7-3-2-4-8-18)30-25(32)23(35-26(30)34)13-17-6-5-9-20(12-17)33-15-24(31)29-22-11-10-19(27)14-21(22)28/h2-14,16H,15H2,1H3,(H,29,31)/b23-13-/t16-/m0/s1.

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

N-(2,4-dichlorophenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 543.50 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dichlorophenyl)-2-[3-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126266743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).