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

C24H17BrN2O5S2 — CID 126350526

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

(5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126350526) has the molecular formula C24H17BrN2O5S2 and a molecular weight of 557.45 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126350526
• Molecular Formula: C24H17BrN2O5S2
• Molecular Weight: 557.45 g/mol
• Exact Mass: 555.98
• IUPAC Name: (5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3OCc3ccc([N+](=O)[O-])cc3)SC2=S)cc1
• InChI: InChI=1S/C24H17BrN2O5S2/c1-31-20-9-7-18(8-10-20)26-23(28)22(34-24(26)33)13-16-12-17(25)4-11-21(16)32-14-15-2-5-19(6-3-15)27(29)30/h2-13H,14H2,1H3/b22-13+
• InChIKey: JTCBXASYIWUFJF-LPYMAVHISA-N
• XLogP: 6.35
• TPSA: 81.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.45
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 (5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126350526) is (5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3OCc3ccc([N+](=O)[O-])cc3)SC2=S)cc1.

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

The InChIKey is JTCBXASYIWUFJF-LPYMAVHISA-N. The full InChI is InChI=1S/C24H17BrN2O5S2/c1-31-20-9-7-18(8-10-20)26-23(28)22(34-24(26)33)13-16-12-17(25)4-11-21(16)32-14-15-2-5-19(6-3-15)27(29)30/h2-13H,14H2,1H3/b22-13+.

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

(5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 557.45 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126350526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).