1-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea

C23H23Cl2N3O4S2 — CID 126373301

About 1-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea

1-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea (PubChem CID 126373301) has the molecular formula C23H23Cl2N3O4S2 and a molecular weight of 540.49 g/mol. Its IUPAC name is 1-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea
• PubChem CID: 126373301
• Molecular Formula: C23H23Cl2N3O4S2
• Molecular Weight: 540.49 g/mol
• Exact Mass: 539.05
• IUPAC Name: 1-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)ccc1O[C@@H](C)CC
• InChI: InChI=1S/C23H23Cl2N3O4S2/c1-4-13(3)32-18-9-6-14(10-19(18)31-5-2)11-20-21(29)28(23(33)34-20)27-22(30)26-15-7-8-16(24)17(25)12-15/h6-13H,4-5H2,1-3H3,(H2,26,27,30)/b20-11+/t13-/m0/s1
• InChIKey: GRXQNXQBUHTXJX-HSWQHBDASA-N
• XLogP: 6.51
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.49
LogP ≤ 5	6.51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea?

The IUPAC name of 1-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea (CID 126373301) is 1-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea.

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

The canonical SMILES for 1-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea is CCOc1cc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)ccc1O[C@@H](C)CC.

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

The InChIKey is GRXQNXQBUHTXJX-HSWQHBDASA-N. The full InChI is InChI=1S/C23H23Cl2N3O4S2/c1-4-13(3)32-18-9-6-14(10-19(18)31-5-2)11-20-21(29)28(23(33)34-20)27-22(30)26-15-7-8-16(24)17(25)12-15/h6-13H,4-5H2,1-3H3,(H2,26,27,30)/b20-11+/t13-/m0/s1.

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

1-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 540.49 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 126373301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).