(2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide

C34H27BrN4O8S2 — CID 166522353

About (2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide

(2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide (PubChem CID 166522353) has the molecular formula C34H27BrN4O8S2 and a molecular weight of 763.65 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide.

Molecular Properties

• Compound Name: (2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide
• PubChem CID: 166522353
• Molecular Formula: C34H27BrN4O8S2
• Molecular Weight: 763.65 g/mol
• Exact Mass: 762.05
• IUPAC Name: (2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide
• SMILES: Cc1ccc(-c2ccc(C=C3SC(=O)N(CC(=O)N[C@@H](Cc4ccc(Br)cc4)C(=O)NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1
• InChI: InChI=1S/C34H27BrN4O8S2/c1-21-2-8-24(9-3-21)25-10-4-23(5-11-25)19-30-33(42)38(34(43)48-30)20-31(40)36-29(18-22-6-12-26(35)13-7-22)32(41)37-49(46,47)28-16-14-27(15-17-28)39(44)45/h2-17,19,29H,18,20H2,1H3,(H,36,40)(H,37,41)/t29-/m0/s1
• InChIKey: QXFHALBWRUKCPF-LJAQVGFWSA-N
• XLogP: 5.60
• TPSA: 172.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.65
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide?

The IUPAC name of (2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide (CID 166522353) is (2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide.

What is the SMILES notation for (2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide?

The canonical SMILES for (2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide is Cc1ccc(-c2ccc(C=C3SC(=O)N(CC(=O)N[C@@H](Cc4ccc(Br)cc4)C(=O)NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1.

What is the InChIKey of (2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide?

The InChIKey is QXFHALBWRUKCPF-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H27BrN4O8S2/c1-21-2-8-24(9-3-21)25-10-4-23(5-11-25)19-30-33(42)38(34(43)48-30)20-31(40)36-29(18-22-6-12-26(35)13-7-22)32(41)37-49(46,47)28-16-14-27(15-17-28)39(44)45/h2-17,19,29H,18,20H2,1H3,(H,36,40)(H,37,41)/t29-/m0/s1.

What are the key properties of (2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide?

(2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide has a molecular weight of 763.65 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide is sourced from PubChem (CID 166522353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).