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

C25H18Cl2N4O6S2 — CID 126373324

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

1-(3,4-dichlorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (PubChem CID 126373324) has the molecular formula C25H18Cl2N4O6S2 and a molecular weight of 605.48 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
• PubChem CID: 126373324
• Molecular Formula: C25H18Cl2N4O6S2
• Molecular Weight: 605.48 g/mol
• Exact Mass: 604.00
• IUPAC Name: 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea
• SMILES: COc1cc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H18Cl2N4O6S2/c1-36-21-10-14(5-8-20(21)37-13-15-3-2-4-17(9-15)31(34)35)11-22-23(32)30(25(38)39-22)29-24(33)28-16-6-7-18(26)19(27)12-16/h2-12H,13H2,1H3,(H2,28,29,33)/b22-11+
• InChIKey: HQJUDYFSBDAQCC-SSDVNMTOSA-N
• XLogP: 6.43
• TPSA: 123.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.48
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea?

The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea (CID 126373324) is 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea.

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

The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is COc1cc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is HQJUDYFSBDAQCC-SSDVNMTOSA-N. The full InChI is InChI=1S/C25H18Cl2N4O6S2/c1-36-21-10-14(5-8-20(21)37-13-15-3-2-4-17(9-15)31(34)35)11-22-23(32)30(25(38)39-22)29-24(33)28-16-6-7-18(26)19(27)12-16/h2-12H,13H2,1H3,(H2,28,29,33)/b22-11+.

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

1-(3,4-dichlorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea has a molecular weight of 605.48 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-3-[(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]urea is sourced from PubChem (CID 126373324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).