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

C30H30N2O4S2 — CID 126254385

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

N-(2,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126254385) has the molecular formula C30H30N2O4S2 and a molecular weight of 546.71 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126254385
• Molecular Formula: C30H30N2O4S2
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.16
• IUPAC Name: N-(2,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1C
• InChI: InChI=1S/C30H30N2O4S2/c1-5-35-26-16-22(12-14-25(26)36-18-28(33)31-24-13-11-19(2)15-20(24)3)17-27-29(34)32(30(37)38-27)21(4)23-9-7-6-8-10-23/h6-17,21H,5,18H2,1-4H3,(H,31,33)/b27-17-/t21-/m0/s1
• InChIKey: CKOZLFZHBQIRSR-RIRGPFDCSA-N
• XLogP: 6.68
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	6.68
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-(2,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126254385) is N-(2,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCOc1cc(/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1C.

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

The InChIKey is CKOZLFZHBQIRSR-RIRGPFDCSA-N. The full InChI is InChI=1S/C30H30N2O4S2/c1-5-35-26-16-22(12-14-25(26)36-18-28(33)31-24-13-11-19(2)15-20(24)3)17-27-29(34)32(30(37)38-27)21(4)23-9-7-6-8-10-23/h6-17,21H,5,18H2,1-4H3,(H,31,33)/b27-17-/t21-/m0/s1.

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

N-(2,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 546.71 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126254385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).