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

C21H19Cl2N3O3S2 — CID 126374258

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

1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (PubChem CID 126374258) has the molecular formula C21H19Cl2N3O3S2 and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
• PubChem CID: 126374258
• Molecular Formula: C21H19Cl2N3O3S2
• Molecular Weight: 496.44 g/mol
• Exact Mass: 495.02
• IUPAC Name: 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
• SMILES: CC(C)COc1ccc(/C=C2\SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1
• InChI: InChI=1S/C21H19Cl2N3O3S2/c1-12(2)11-29-15-6-3-13(4-7-15)9-18-19(27)26(21(30)31-18)25-20(28)24-14-5-8-16(22)17(23)10-14/h3-10,12H,11H2,1-2H3,(H2,24,25,28)/b18-9-
• InChIKey: RWMJOANVXQVNMX-NVMNQCDNSA-N
• XLogP: 5.97
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.44
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (CID 126374258) is 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.

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

The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is CC(C)COc1ccc(/C=C2\SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1.

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

The InChIKey is RWMJOANVXQVNMX-NVMNQCDNSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3S2/c1-12(2)11-29-15-6-3-13(4-7-15)9-18-19(27)26(21(30)31-18)25-20(28)24-14-5-8-16(22)17(23)10-14/h3-10,12H,11H2,1-2H3,(H2,24,25,28)/b18-9-.

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

1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea has a molecular weight of 496.44 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-3-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is sourced from PubChem (CID 126374258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).