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

C21H21BrN2O4S — CID 126237247

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

(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126237247) has the molecular formula C21H21BrN2O4S and a molecular weight of 477.38 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126237247
• Molecular Formula: C21H21BrN2O4S
• Molecular Weight: 477.38 g/mol
• Exact Mass: 476.04
• IUPAC Name: (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2cc(Br)cc(OC)c2OC)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C21H21BrN2O4S/c1-5-24-20(25)18(11-13-10-14(22)12-17(27-3)19(13)28-4)29-21(24)23-15-6-8-16(26-2)9-7-15/h6-12H,5H2,1-4H3/b18-11+,23-21-
• InChIKey: HYRUAYBDNDNLRR-UXTWZOPHSA-N
• XLogP: 5.10
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.38
LogP ≤ 5	5.10
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-2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126237247) is (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc(Br)cc(OC)c2OC)S/C1=N\c1ccc(OC)cc1.

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

The InChIKey is HYRUAYBDNDNLRR-UXTWZOPHSA-N. The full InChI is InChI=1S/C21H21BrN2O4S/c1-5-24-20(25)18(11-13-10-14(22)12-17(27-3)19(13)28-4)29-21(24)23-15-6-8-16(26-2)9-7-15/h6-12H,5H2,1-4H3/b18-11+,23-21-.

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

(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 477.38 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126237247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).