N-[5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide

C22H20Cl3N3O3S2 — CID 3390734

About N-[5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide

N-[5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 3390734) has the molecular formula C22H20Cl3N3O3S2 and a molecular weight of 544.91 g/mol. Its IUPAC name is N-[5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
• PubChem CID: 3390734
• Molecular Formula: C22H20Cl3N3O3S2
• Molecular Weight: 544.91 g/mol
• Exact Mass: 543.00
• IUPAC Name: N-[5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
• SMILES: CCN(CC)c1ccc(C=C2SC(=S)N(NC(=O)COc3cc(Cl)c(Cl)cc3Cl)C2=O)cc1
• InChI: InChI=1S/C22H20Cl3N3O3S2/c1-3-27(4-2)14-7-5-13(6-8-14)9-19-21(30)28(22(32)33-19)26-20(29)12-31-18-11-16(24)15(23)10-17(18)25/h5-11H,3-4,12H2,1-2H3,(H,26,29)
• InChIKey: YPUYYQZANNMIHI-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.91
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-[5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide?

The IUPAC name of N-[5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide (CID 3390734) is N-[5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide.

What is the SMILES notation for N-[5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide?

The canonical SMILES for N-[5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide is CCN(CC)c1ccc(C=C2SC(=S)N(NC(=O)COc3cc(Cl)c(Cl)cc3Cl)C2=O)cc1.

What is the InChIKey of N-[5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide?

The InChIKey is YPUYYQZANNMIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N3O3S2/c1-3-27(4-2)14-7-5-13(6-8-14)9-19-21(30)28(22(32)33-19)26-20(29)12-31-18-11-16(24)15(23)10-17(18)25/h5-11H,3-4,12H2,1-2H3,(H,26,29).

What are the key properties of N-[5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide?

N-[5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 544.91 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 3390734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).