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

C27H23ClN2O3S2 — CID 126277695

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

2-[2-chloro-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide (PubChem CID 126277695) has the molecular formula C27H23ClN2O3S2 and a molecular weight of 523.08 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide
• PubChem CID: 126277695
• Molecular Formula: C27H23ClN2O3S2
• Molecular Weight: 523.08 g/mol
• Exact Mass: 522.08
• IUPAC Name: 2-[2-chloro-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide
• SMILES: CCc1ccc(NC(=O)COc2ccc(/C=C3\SC(=S)N(c4cccc(C)c4)C3=O)cc2Cl)cc1
• InChI: InChI=1S/C27H23ClN2O3S2/c1-3-18-7-10-20(11-8-18)29-25(31)16-33-23-12-9-19(14-22(23)28)15-24-26(32)30(27(34)35-24)21-6-4-5-17(2)13-21/h4-15H,3,16H2,1-2H3,(H,29,31)/b24-15-
• InChIKey: MFKVDGWSYLREAB-IWIPYMOSSA-N
• XLogP: 6.63
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.08
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[2-chloro-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide (CID 126277695) is 2-[2-chloro-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)COc2ccc(/C=C3\SC(=S)N(c4cccc(C)c4)C3=O)cc2Cl)cc1.

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

The InChIKey is MFKVDGWSYLREAB-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H23ClN2O3S2/c1-3-18-7-10-20(11-8-18)29-25(31)16-33-23-12-9-19(14-22(23)28)15-24-26(32)30(27(34)35-24)21-6-4-5-17(2)13-21/h4-15H,3,16H2,1-2H3,(H,29,31)/b24-15-.

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

2-[2-chloro-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide has a molecular weight of 523.08 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 126277695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).