1-(3,4-dichlorophenyl)-3-[(5E)-4-oxo-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]urea

C25H19Cl2N3O4S2 — CID 126373350

About 1-(3,4-dichlorophenyl)-3-[(5E)-4-oxo-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]urea

1-(3,4-dichlorophenyl)-3-[(5E)-4-oxo-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (PubChem CID 126373350) has the molecular formula C25H19Cl2N3O4S2 and a molecular weight of 560.48 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(5E)-4-oxo-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-3-[(5E)-4-oxo-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
• PubChem CID: 126373350
• Molecular Formula: C25H19Cl2N3O4S2
• Molecular Weight: 560.48 g/mol
• Exact Mass: 559.02
• IUPAC Name: 1-(3,4-dichlorophenyl)-3-[(5E)-4-oxo-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
• SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)NN1C(=O)/C(=C\c2ccccc2OCCOc2ccccc2)SC1=S
• InChI: InChI=1S/C25H19Cl2N3O4S2/c26-19-11-10-17(15-20(19)27)28-24(32)29-30-23(31)22(36-25(30)35)14-16-6-4-5-9-21(16)34-13-12-33-18-7-2-1-3-8-18/h1-11,14-15H,12-13H2,(H2,28,29,32)/b22-14+
• InChIKey: IXBDOOWBMGSKPS-HYARGMPZSA-N
• XLogP: 6.39
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 1-(3,4-dichlorophenyl)-3-[(5E)-4-oxo-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(5E)-4-oxo-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (CID 126373350) is 1-(3,4-dichlorophenyl)-3-[(5E)-4-oxo-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.

What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(5E)-4-oxo-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(5E)-4-oxo-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)NN1C(=O)/C(=C\c2ccccc2OCCOc2ccccc2)SC1=S.

What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(5E)-4-oxo-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The InChIKey is IXBDOOWBMGSKPS-HYARGMPZSA-N. The full InChI is InChI=1S/C25H19Cl2N3O4S2/c26-19-11-10-17(15-20(19)27)28-24(32)29-30-23(31)22(36-25(30)35)14-16-6-4-5-9-21(16)34-13-12-33-18-7-2-1-3-8-18/h1-11,14-15H,12-13H2,(H2,28,29,32)/b22-14+.

What are the key properties of 1-(3,4-dichlorophenyl)-3-[(5E)-4-oxo-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

1-(3,4-dichlorophenyl)-3-[(5E)-4-oxo-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]urea has a molecular weight of 560.48 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-3-[(5E)-4-oxo-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is sourced from PubChem (CID 126373350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).