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

C28H24Cl2N2O4S2 — CID 126238022

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

N-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide (PubChem CID 126238022) has the molecular formula C28H24Cl2N2O4S2 and a molecular weight of 587.55 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
• PubChem CID: 126238022
• Molecular Formula: C28H24Cl2N2O4S2
• Molecular Weight: 587.55 g/mol
• Exact Mass: 586.06
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1cc(Cl)ccc1C
• InChI: InChI=1S/C28H24Cl2N2O4S2/c1-4-35-24-11-18(7-10-23(24)36-15-26(33)31-22-13-19(29)8-5-17(22)3)12-25-27(34)32(28(37)38-25)20-9-6-16(2)21(30)14-20/h5-14H,4,15H2,1-3H3,(H,31,33)/b25-12-
• InChIKey: MRSSJLJTDPEHRT-ROTLSHHCSA-N
• XLogP: 7.43
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	7.43
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-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide (CID 126238022) is N-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide.

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

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide is CCOc1cc(/C=C2\SC(=S)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1cc(Cl)ccc1C.

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

The InChIKey is MRSSJLJTDPEHRT-ROTLSHHCSA-N. The full InChI is InChI=1S/C28H24Cl2N2O4S2/c1-4-35-24-11-18(7-10-23(24)36-15-26(33)31-22-13-19(29)8-5-17(22)3)12-25-27(34)32(28(37)38-25)20-9-6-16(2)21(30)14-20/h5-14H,4,15H2,1-3H3,(H,31,33)/b25-12-.

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

N-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide has a molecular weight of 587.55 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide is sourced from PubChem (CID 126238022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).