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

C25H19BrN2O5S2 — CID 126352543

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

(5Z)-3-benzyl-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126352543) has the molecular formula C25H19BrN2O5S2 and a molecular weight of 571.47 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126352543
• Molecular Formula: C25H19BrN2O5S2
• Molecular Weight: 571.47 g/mol
• Exact Mass: 569.99
• IUPAC Name: (5Z)-3-benzyl-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H19BrN2O5S2/c1-32-21-11-18(12-23-24(29)27(25(34)35-23)14-16-5-3-2-4-6-16)20(26)13-22(21)33-15-17-7-9-19(10-8-17)28(30)31/h2-13H,14-15H2,1H3/b23-12-
• InChIKey: NICTVZHKGFGKSI-FMCGGJTJSA-N
• XLogP: 6.35
• TPSA: 81.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.47
LogP ≤ 5	6.35
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-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126352543) is (5Z)-3-benzyl-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-benzyl-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is NICTVZHKGFGKSI-FMCGGJTJSA-N. The full InChI is InChI=1S/C25H19BrN2O5S2/c1-32-21-11-18(12-23-24(29)27(25(34)35-23)14-16-5-3-2-4-6-16)20(26)13-22(21)33-15-17-7-9-19(10-8-17)28(30)31/h2-13H,14-15H2,1H3/b23-12-.

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

(5Z)-3-benzyl-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 571.47 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126352543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).