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

C27H24BrN3O6S — CID 126252592

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

(5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126252592) has the molecular formula C27H24BrN3O6S and a molecular weight of 598.48 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126252592
• Molecular Formula: C27H24BrN3O6S
• Molecular Weight: 598.48 g/mol
• Exact Mass: 597.06
• IUPAC Name: (5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2cc(OC)c(OCc3cccc([N+](=O)[O-])c3)cc2Br)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C27H24BrN3O6S/c1-4-30-26(32)25(38-27(30)29-19-8-10-21(35-2)11-9-19)14-18-13-23(36-3)24(15-22(18)28)37-16-17-6-5-7-20(12-17)31(33)34/h5-15H,4,16H2,1-3H3/b25-14+,29-27-
• InChIKey: IBNFADZGEHIFLP-SOAWYEDYSA-N
• XLogP: 6.58
• TPSA: 103.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.48
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126252592) is (5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc(OC)c(OCc3cccc([N+](=O)[O-])c3)cc2Br)S/C1=N\c1ccc(OC)cc1.

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

The InChIKey is IBNFADZGEHIFLP-SOAWYEDYSA-N. The full InChI is InChI=1S/C27H24BrN3O6S/c1-4-30-26(32)25(38-27(30)29-19-8-10-21(35-2)11-9-19)14-18-13-23(36-3)24(15-22(18)28)37-16-17-6-5-7-20(12-17)31(33)34/h5-15H,4,16H2,1-3H3/b25-14+,29-27-.

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

(5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 598.48 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126252592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).