2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide

C20H17BrClN3O4S2 — CID 98156976

About 2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide

2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 98156976) has the molecular formula C20H17BrClN3O4S2 and a molecular weight of 542.86 g/mol. Its IUPAC name is 2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 98156976
• Molecular Formula: C20H17BrClN3O4S2
• Molecular Weight: 542.86 g/mol
• Exact Mass: 540.95
• IUPAC Name: 2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide
• SMILES: C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)SC1=NS(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C20H17BrClN3O4S2/c1-2-11-25-19(27)17(12-18(26)23-15-7-5-14(22)6-8-15)30-20(25)24-31(28,29)16-9-3-13(21)4-10-16/h2-10,17H,1,11-12H2,(H,23,26)/t17-/m0/s1
• InChIKey: YUVNHTLVEDYLNS-KRWDZBQOSA-N
• XLogP: 4.31
• TPSA: 95.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.86
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide (CID 98156976) is 2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide is C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)SC1=NS(=O)(=O)c1ccc(Br)cc1.

What is the InChIKey of 2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide?

The InChIKey is YUVNHTLVEDYLNS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17BrClN3O4S2/c1-2-11-25-19(27)17(12-18(26)23-15-7-5-14(22)6-8-15)30-20(25)24-31(28,29)16-9-3-13(21)4-10-16/h2-10,17H,1,11-12H2,(H,23,26)/t17-/m0/s1.

What are the key properties of 2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide?

2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 542.86 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 98156976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).