(5Z)-3-benzyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H22N2O5S2 — CID 17132059

About (5Z)-3-benzyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-benzyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 17132059) has the molecular formula C26H22N2O5S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 17132059
• Molecular Formula: C26H22N2O5S2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.10
• IUPAC Name: (5Z)-3-benzyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H22N2O5S2/c1-2-32-23-14-19(11-12-22(23)33-17-20-9-6-10-21(13-20)28(30)31)15-24-25(29)27(26(34)35-24)16-18-7-4-3-5-8-18/h3-15H,2,16-17H2,1H3/b24-15-
• InChIKey: BJNRYYKLWYRXCK-IWIPYMOSSA-N
• XLogP: 5.97
• TPSA: 81.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (5Z)-3-benzyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 17132059) is (5Z)-3-benzyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-benzyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-benzyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of (5Z)-3-benzyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is BJNRYYKLWYRXCK-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H22N2O5S2/c1-2-32-23-14-19(11-12-22(23)33-17-20-9-6-10-21(13-20)28(30)31)15-24-25(29)27(26(34)35-24)16-18-7-4-3-5-8-18/h3-15H,2,16-17H2,1H3/b24-15-.

What are the key properties of (5Z)-3-benzyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-benzyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 506.61 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 17132059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).