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

C24H24Cl2N2O4S2 — CID 126268009

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

2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 126268009) has the molecular formula C24H24Cl2N2O4S2 and a molecular weight of 539.51 g/mol. Its IUPAC name is 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• PubChem CID: 126268009
• Molecular Formula: C24H24Cl2N2O4S2
• Molecular Weight: 539.51 g/mol
• Exact Mass: 538.06
• IUPAC Name: 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• SMILES: CCCCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)SC1=S
• InChI: InChI=1S/C24H24Cl2N2O4S2/c1-4-5-8-28-23(30)20(34-24(28)33)11-15-9-18(26)22(19(10-15)31-3)32-13-21(29)27-16-7-6-14(2)17(25)12-16/h6-7,9-12H,4-5,8,13H2,1-3H3,(H,27,29)/b20-11-
• InChIKey: DMAFADHQPOUGDG-JAIQZWGSSA-N
• XLogP: 6.33
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	6.33
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-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide (CID 126268009) is 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide is CCCCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)SC1=S.

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

The InChIKey is DMAFADHQPOUGDG-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H24Cl2N2O4S2/c1-4-5-8-28-23(30)20(34-24(28)33)11-15-9-18(26)22(19(10-15)31-3)32-13-21(29)27-16-7-6-14(2)17(25)12-16/h6-7,9-12H,4-5,8,13H2,1-3H3,(H,27,29)/b20-11-.

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

2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 539.51 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 126268009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).