4-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C19H14Br2N2O3S2 — CID 4987476

About 4-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide

4-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 4987476) has the molecular formula C19H14Br2N2O3S2 and a molecular weight of 542.27 g/mol. Its IUPAC name is 4-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• PubChem CID: 4987476
• Molecular Formula: C19H14Br2N2O3S2
• Molecular Weight: 542.27 g/mol
• Exact Mass: 539.88
• IUPAC Name: 4-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• SMILES: C=CCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=NS(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C19H14Br2N2O3S2/c1-2-11-23-18(24)17(12-13-3-5-14(20)6-4-13)27-19(23)22-28(25,26)16-9-7-15(21)8-10-16/h2-10,12H,1,11H2
• InChIKey: DPXVBLQJTUCDIC-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 66.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.27
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The IUPAC name of 4-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 4987476) is 4-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

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

The canonical SMILES for 4-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is C=CCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=NS(=O)(=O)c1ccc(Br)cc1.

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

The InChIKey is DPXVBLQJTUCDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2N2O3S2/c1-2-11-23-18(24)17(12-13-3-5-14(20)6-4-13)27-19(23)22-28(25,26)16-9-7-15(21)8-10-16/h2-10,12H,1,11H2.

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

4-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 542.27 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 4987476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).