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

C21H20BrN3O5S2 — CID 98156986

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

2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 98156986) has the molecular formula C21H20BrN3O5S2 and a molecular weight of 538.45 g/mol. Its IUPAC name is 2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 98156986
• Molecular Formula: C21H20BrN3O5S2
• Molecular Weight: 538.45 g/mol
• Exact Mass: 537.00
• IUPAC Name: 2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)SC1=NS(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C21H20BrN3O5S2/c1-3-11-25-20(27)18(13-19(26)23-15-5-4-6-16(12-15)30-2)31-21(25)24-32(28,29)17-9-7-14(22)8-10-17/h3-10,12,18H,1,11,13H2,2H3,(H,23,26)/t18-/m0/s1
• InChIKey: HVBNBAISHILWFE-SFHVURJKSA-N
• XLogP: 3.66
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.45
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide (CID 98156986) is 2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)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-(3-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide is C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)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-(3-methoxyphenyl)acetamide?

The InChIKey is HVBNBAISHILWFE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20BrN3O5S2/c1-3-11-25-20(27)18(13-19(26)23-15-5-4-6-16(12-15)30-2)31-21(25)24-32(28,29)17-9-7-14(22)8-10-17/h3-10,12,18H,1,11,13H2,2H3,(H,23,26)/t18-/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-(3-methoxyphenyl)acetamide?

2-[(5S)-2-(4-bromophenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 538.45 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 98156986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).