(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one

C25H26BrN3O5S — CID 126177432

About (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one

(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 126177432) has the molecular formula C25H26BrN3O5S and a molecular weight of 560.47 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 126177432
• Molecular Formula: C25H26BrN3O5S
• Molecular Weight: 560.47 g/mol
• Exact Mass: 559.08
• IUPAC Name: (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
• SMILES: CCOc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OC
• InChI: InChI=1S/C25H26BrN3O5S/c1-4-34-22-19(26)12-16(13-20(22)32-3)14-21-24(31)28(2)25(35-21)27-18-7-5-6-17(15-18)23(30)29-8-10-33-11-9-29/h5-7,12-15H,4,8-11H2,1-3H3/b21-14+,27-25-
• InChIKey: YHHUWNFOVZTFGI-SRVANGTOSA-N
• XLogP: 4.56
• TPSA: 80.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.47
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (CID 126177432) is (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is CCOc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OC.

What is the InChIKey of (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

The InChIKey is YHHUWNFOVZTFGI-SRVANGTOSA-N. The full InChI is InChI=1S/C25H26BrN3O5S/c1-4-34-22-19(26)12-16(13-20(22)32-3)14-21-24(31)28(2)25(35-21)27-18-7-5-6-17(15-18)23(30)29-8-10-33-11-9-29/h5-7,12-15H,4,8-11H2,1-3H3/b21-14+,27-25-.

What are the key properties of (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 560.47 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126177432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).