(2S)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide

C33H26ClN3O6S2 — CID 166522354

About (2S)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide

(2S)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide (PubChem CID 166522354) has the molecular formula C33H26ClN3O6S2 and a molecular weight of 660.17 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 166522354
• Molecular Formula: C33H26ClN3O6S2
• Molecular Weight: 660.17 g/mol
• Exact Mass: 659.10
• IUPAC Name: (2S)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide
• SMILES: O=C(CN1C(=O)SC(=Cc2ccc(-c3ccccc3)cc2)C1=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C33H26ClN3O6S2/c34-26-15-17-27(18-16-26)45(42,43)36-31(39)28(19-22-7-3-1-4-8-22)35-30(38)21-37-32(40)29(44-33(37)41)20-23-11-13-25(14-12-23)24-9-5-2-6-10-24/h1-18,20,28H,19,21H2,(H,35,38)(H,36,39)/t28-/m0/s1
• InChIKey: HMDLWRZQYMVNBY-NDEPHWFRSA-N
• XLogP: 5.28
• TPSA: 129.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.17
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide (CID 166522354) is (2S)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide is O=C(CN1C(=O)SC(=Cc2ccc(-c3ccccc3)cc2)C1=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of (2S)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide?

The InChIKey is HMDLWRZQYMVNBY-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H26ClN3O6S2/c34-26-15-17-27(18-16-26)45(42,43)36-31(39)28(19-22-7-3-1-4-8-22)35-30(38)21-37-32(40)29(44-33(37)41)20-23-11-13-25(14-12-23)24-9-5-2-6-10-24/h1-18,20,28H,19,21H2,(H,35,38)(H,36,39)/t28-/m0/s1.

What are the key properties of (2S)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide?

(2S)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 660.17 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 166522354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).