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

C29H28N2O4S2 — CID 126266478

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

N-(4-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126266478) has the molecular formula C29H28N2O4S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126266478
• Molecular Formula: C29H28N2O4S2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.15
• IUPAC Name: N-(4-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCc1ccc(NC(=O)COc2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)cc2OC)cc1
• InChI: InChI=1S/C29H28N2O4S2/c1-3-20-9-12-23(13-10-20)30-27(32)19-35-24-14-11-22(17-25(24)34-2)18-26-28(33)31(29(36)37-26)16-15-21-7-5-4-6-8-21/h4-14,17-18H,3,15-16,19H2,1-2H3,(H,30,32)/b26-18-
• InChIKey: OHYQPEHRLRQFAC-ITYLOYPMSA-N
• XLogP: 5.72
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	5.72
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-(4-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126266478) is N-(4-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCc1ccc(NC(=O)COc2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)cc2OC)cc1.

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

The InChIKey is OHYQPEHRLRQFAC-ITYLOYPMSA-N. The full InChI is InChI=1S/C29H28N2O4S2/c1-3-20-9-12-23(13-10-20)30-27(32)19-35-24-14-11-22(17-25(24)34-2)18-26-28(33)31(29(36)37-26)16-15-21-7-5-4-6-8-21/h4-14,17-18H,3,15-16,19H2,1-2H3,(H,30,32)/b26-18-.

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

N-(4-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 532.69 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126266478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).