2-[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide

C26H20Cl2N2O4S2 — CID 126239968

About 2-[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide

2-[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 126239968) has the molecular formula C26H20Cl2N2O4S2 and a molecular weight of 559.50 g/mol. Its IUPAC name is 2-[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• PubChem CID: 126239968
• Molecular Formula: C26H20Cl2N2O4S2
• Molecular Weight: 559.50 g/mol
• Exact Mass: 558.02
• IUPAC Name: 2-[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C26H20Cl2N2O4S2/c1-15-8-9-17(13-19(15)27)29-23(31)14-34-24-20(28)10-16(11-21(24)33-2)12-22-25(32)30(26(35)36-22)18-6-4-3-5-7-18/h3-13H,14H2,1-2H3,(H,29,31)/b22-12-
• InChIKey: XDTGXCQBQBCFHP-UUYOSTAYSA-N
• XLogP: 6.73
• 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	559.50
LogP ≤ 5	6.73
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 2-[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide?

The IUPAC name of 2-[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide (CID 126239968) is 2-[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide?

The canonical SMILES for 2-[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide is COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1.

What is the InChIKey of 2-[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide?

The InChIKey is XDTGXCQBQBCFHP-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O4S2/c1-15-8-9-17(13-19(15)27)29-23(31)14-34-24-20(28)10-16(11-21(24)33-2)12-22-25(32)30(26(35)36-22)18-6-4-3-5-7-18/h3-13H,14H2,1-2H3,(H,29,31)/b22-12-.

What are the key properties of 2-[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide?

2-[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 559.50 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 126239968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).