N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide

C26H20ClFN2O4S2 — CID 126260752

About N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide

N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 126260752) has the molecular formula C26H20ClFN2O4S2 and a molecular weight of 543.04 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 126260752
• Molecular Formula: C26H20ClFN2O4S2
• Molecular Weight: 543.04 g/mol
• Exact Mass: 542.05
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1C
• InChI: InChI=1S/C26H20ClFN2O4S2/c1-15-19(27)4-3-5-20(15)29-24(31)14-34-21-11-6-16(12-22(21)33-2)13-23-25(32)30(26(35)36-23)18-9-7-17(28)8-10-18/h3-13H,14H2,1-2H3,(H,29,31)/b23-13-
• InChIKey: IDBZWAKCABRMFP-QRVIBDJDSA-N
• XLogP: 6.22
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.04
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (CID 126260752) is N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is COc1cc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1C.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The InChIKey is IDBZWAKCABRMFP-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H20ClFN2O4S2/c1-15-19(27)4-3-5-20(15)29-24(31)14-34-21-11-6-16(12-22(21)33-2)13-23-25(32)30(26(35)36-23)18-9-7-17(28)8-10-18/h3-13H,14H2,1-2H3,(H,29,31)/b23-13-.

What are the key properties of N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 543.04 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 126260752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).