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

C23H22BrN3O4S — CID 126172732

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

(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 126172732) has the molecular formula C23H22BrN3O4S and a molecular weight of 516.42 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 126172732
• Molecular Formula: C23H22BrN3O4S
• Molecular Weight: 516.42 g/mol
• Exact Mass: 515.05
• IUPAC Name: (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(C)C1=O
• InChI: InChI=1S/C23H22BrN3O4S/c1-26-22(29)20(14-16-12-17(24)6-7-19(16)30-2)32-23(26)25-18-5-3-4-15(13-18)21(28)27-8-10-31-11-9-27/h3-7,12-14H,8-11H2,1-2H3/b20-14+,25-23-
• InChIKey: DSUPNFGPFDDNQE-SQJAOTTLSA-N
• XLogP: 4.16
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.42
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (CID 126172732) is (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is COc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(C)C1=O.

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

The InChIKey is DSUPNFGPFDDNQE-SQJAOTTLSA-N. The full InChI is InChI=1S/C23H22BrN3O4S/c1-26-22(29)20(14-16-12-17(24)6-7-19(16)30-2)32-23(26)25-18-5-3-4-15(13-18)21(28)27-8-10-31-11-9-27/h3-7,12-14H,8-11H2,1-2H3/b20-14+,25-23-.

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

(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 516.42 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126172732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).