4-bromo-N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C20H19BrN2O5S2 — CID 51567121

About 4-bromo-N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

4-bromo-N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 51567121) has the molecular formula C20H19BrN2O5S2 and a molecular weight of 511.42 g/mol. Its IUPAC name is 4-bromo-N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-bromo-N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• PubChem CID: 51567121
• Molecular Formula: C20H19BrN2O5S2
• Molecular Weight: 511.42 g/mol
• Exact Mass: 509.99
• IUPAC Name: 4-bromo-N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• SMILES: CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)SC1=NS(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C20H19BrN2O5S2/c1-4-23-19(24)18(11-13-5-8-15(27-2)12-17(13)28-3)29-20(23)22-30(25,26)16-9-6-14(21)7-10-16/h5-12H,4H2,1-3H3/b18-11-,22-20?
• InChIKey: XUAOFQTVRLTIQA-WYWZIVHKSA-N
• XLogP: 4.15
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.42
LogP ≤ 5	4.15
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 4-bromo-N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The IUPAC name of 4-bromo-N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 51567121) is 4-bromo-N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

What is the SMILES notation for 4-bromo-N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The canonical SMILES for 4-bromo-N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)SC1=NS(=O)(=O)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The InChIKey is XUAOFQTVRLTIQA-WYWZIVHKSA-N. The full InChI is InChI=1S/C20H19BrN2O5S2/c1-4-23-19(24)18(11-13-5-8-15(27-2)12-17(13)28-3)29-20(23)22-30(25,26)16-9-6-14(21)7-10-16/h5-12H,4H2,1-3H3/b18-11-,22-20?.

What are the key properties of 4-bromo-N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

4-bromo-N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 511.42 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 51567121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).