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

C22H20Cl2N2O4S2 — CID 126271779

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

N-(2,3-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126271779) has the molecular formula C22H20Cl2N2O4S2 and a molecular weight of 511.45 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 126271779
• Molecular Formula: C22H20Cl2N2O4S2
• Molecular Weight: 511.45 g/mol
• Exact Mass: 510.02
• IUPAC Name: N-(2,3-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C22H20Cl2N2O4S2/c1-3-26-21(28)18(32-22(26)31)11-13-8-9-16(17(10-13)29-4-2)30-12-19(27)25-15-7-5-6-14(23)20(15)24/h5-11H,3-4,12H2,1-2H3,(H,25,27)/b18-11-
• InChIKey: UDEHYGSYMLZFQN-WQRHYEAKSA-N
• XLogP: 5.63
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	5.63
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-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of N-(2,3-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 126271779) is N-(2,3-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2,3-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1Cl.

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

The InChIKey is UDEHYGSYMLZFQN-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H20Cl2N2O4S2/c1-3-26-21(28)18(32-22(26)31)11-13-8-9-16(17(10-13)29-4-2)30-12-19(27)25-15-7-5-6-14(23)20(15)24/h5-11H,3-4,12H2,1-2H3,(H,25,27)/b18-11-.

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

N-(2,3-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 511.45 g/mol, XLogP of 5.63, 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-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126271779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).