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

C32H26N2O4S2 — CID 126250316

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

N-(4-ethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126250316) has the molecular formula C32H26N2O4S2 and a molecular weight of 566.70 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-ethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126250316
• Molecular Formula: C32H26N2O4S2
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.13
• IUPAC Name: N-(4-ethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCc1ccc(NC(=O)COc2ccc(/C=C3\SC(=S)N(c4ccc(Oc5ccccc5)cc4)C3=O)cc2)cc1
• InChI: InChI=1S/C32H26N2O4S2/c1-2-22-8-12-24(13-9-22)33-30(35)21-37-26-16-10-23(11-17-26)20-29-31(36)34(32(39)40-29)25-14-18-28(19-15-25)38-27-6-4-3-5-7-27/h3-20H,2,21H2,1H3,(H,33,35)/b29-20-
• InChIKey: YIPWQNJXOWAQAY-BRPDVVIDSA-N
• XLogP: 7.46
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	7.46
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-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-ethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126250316) is N-(4-ethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-ethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCc1ccc(NC(=O)COc2ccc(/C=C3\SC(=S)N(c4ccc(Oc5ccccc5)cc4)C3=O)cc2)cc1.

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

The InChIKey is YIPWQNJXOWAQAY-BRPDVVIDSA-N. The full InChI is InChI=1S/C32H26N2O4S2/c1-2-22-8-12-24(13-9-22)33-30(35)21-37-26-16-10-23(11-17-26)20-29-31(36)34(32(39)40-29)25-14-18-28(19-15-25)38-27-6-4-3-5-7-27/h3-20H,2,21H2,1H3,(H,33,35)/b29-20-.

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

N-(4-ethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 566.70 g/mol, XLogP of 7.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126250316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).