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

C27H22Cl2N2O4S2 — CID 126235704

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

N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126235704) has the molecular formula C27H22Cl2N2O4S2 and a molecular weight of 573.52 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126235704
• Molecular Formula: C27H22Cl2N2O4S2
• Molecular Weight: 573.52 g/mol
• Exact Mass: 572.04
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H22Cl2N2O4S2/c1-3-34-23-12-17(13-24-26(33)31(27(36)37-24)19-6-4-5-16(2)11-19)7-10-22(23)35-15-25(32)30-18-8-9-20(28)21(29)14-18/h4-14H,3,15H2,1-2H3,(H,30,32)/b24-13-
• InChIKey: QBHXCRKRCWMJPA-CFRMEGHHSA-N
• XLogP: 7.12
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	7.12
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-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126235704) is N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCOc1cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1.

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

The InChIKey is QBHXCRKRCWMJPA-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H22Cl2N2O4S2/c1-3-34-23-12-17(13-24-26(33)31(27(36)37-24)19-6-4-5-16(2)11-19)7-10-22(23)35-15-25(32)30-18-8-9-20(28)21(29)14-18/h4-14H,3,15H2,1-2H3,(H,30,32)/b24-13-.

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

N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 573.52 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126235704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).