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

C26H20Cl2N2O4S2 — CID 126239330

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

N-(2,3-dichlorophenyl)-2-[3-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126239330) has the molecular formula C26H20Cl2N2O4S2 and a molecular weight of 559.50 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[3-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dichlorophenyl)-2-[3-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126239330
• Molecular Formula: C26H20Cl2N2O4S2
• Molecular Weight: 559.50 g/mol
• Exact Mass: 558.02
• IUPAC Name: N-(2,3-dichlorophenyl)-2-[3-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3cccc(OCC(=O)Nc4cccc(Cl)c4Cl)c3)SC2=S)cc1
• InChI: InChI=1S/C26H20Cl2N2O4S2/c1-2-33-18-11-9-17(10-12-18)30-25(32)22(36-26(30)35)14-16-5-3-6-19(13-16)34-15-23(31)29-21-8-4-7-20(27)24(21)28/h3-14H,2,15H2,1H3,(H,29,31)/b22-14-
• InChIKey: QWKBDUOLZAHIMK-HMAPJEAMSA-N
• XLogP: 6.82
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	6.82
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-(2,3-dichlorophenyl)-2-[3-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2,3-dichlorophenyl)-2-[3-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126239330) is N-(2,3-dichlorophenyl)-2-[3-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2,3-dichlorophenyl)-2-[3-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCOc1ccc(N2C(=O)/C(=C/c3cccc(OCC(=O)Nc4cccc(Cl)c4Cl)c3)SC2=S)cc1.

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

The InChIKey is QWKBDUOLZAHIMK-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H20Cl2N2O4S2/c1-2-33-18-11-9-17(10-12-18)30-25(32)22(36-26(30)35)14-16-5-3-6-19(13-16)34-15-23(31)29-21-8-4-7-20(27)24(21)28/h3-14H,2,15H2,1H3,(H,29,31)/b22-14-.

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

N-(2,3-dichlorophenyl)-2-[3-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 559.50 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dichlorophenyl)-2-[3-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126239330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).