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

C28H26N2O4S2 — CID 126260428

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

N-benzyl-2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 126260428) has the molecular formula C28H26N2O4S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is N-benzyl-2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 126260428
• Molecular Formula: C28H26N2O4S2
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.13
• IUPAC Name: N-benzyl-2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)NCc4ccccc4)c(OC)c3)SC2=S)cc1
• InChI: InChI=1S/C28H26N2O4S2/c1-3-19-9-12-22(13-10-19)30-27(32)25(36-28(30)35)16-21-11-14-23(24(15-21)33-2)34-18-26(31)29-17-20-7-5-4-6-8-20/h4-16H,3,17-18H2,1-2H3,(H,29,31)/b25-16-
• InChIKey: YMUBPOFBBDTFBV-XYGWBWBKSA-N
• XLogP: 5.36
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	5.36
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-benzyl-2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-benzyl-2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (CID 126260428) is N-benzyl-2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

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

The canonical SMILES for N-benzyl-2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)NCc4ccccc4)c(OC)c3)SC2=S)cc1.

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

The InChIKey is YMUBPOFBBDTFBV-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H26N2O4S2/c1-3-19-9-12-22(13-10-19)30-27(32)25(36-28(30)35)16-21-11-14-23(24(15-21)33-2)34-18-26(31)29-17-20-7-5-4-6-8-20/h4-16H,3,17-18H2,1-2H3,(H,29,31)/b25-16-.

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

N-benzyl-2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 518.66 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 126260428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).