2-[5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide

C26H21N3O5S3 — CID 3494443

About 2-[5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 3494443) has the molecular formula C26H21N3O5S3 and a molecular weight of 551.67 g/mol. Its IUPAC name is 2-[5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• PubChem CID: 3494443
• Molecular Formula: C26H21N3O5S3
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.06
• IUPAC Name: 2-[5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• SMILES: CSc1cccc(NC(=O)CN2C(=O)SC(=Cc3ccc(Sc4ccc(C)cc4)c([N+](=O)[O-])c3)C2=O)c1
• InChI: InChI=1S/C26H21N3O5S3/c1-16-6-9-19(10-7-16)36-22-11-8-17(12-21(22)29(33)34)13-23-25(31)28(26(32)37-23)15-24(30)27-18-4-3-5-20(14-18)35-2/h3-14H,15H2,1-2H3,(H,27,30)
• InChIKey: QDDGGVIRWRXQRX-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?

The IUPAC name of 2-[5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 3494443) is 2-[5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

What is the SMILES notation for 2-[5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?

The canonical SMILES for 2-[5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CN2C(=O)SC(=Cc3ccc(Sc4ccc(C)cc4)c([N+](=O)[O-])c3)C2=O)c1.

What is the InChIKey of 2-[5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?

The InChIKey is QDDGGVIRWRXQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5S3/c1-16-6-9-19(10-7-16)36-22-11-8-17(12-21(22)29(33)34)13-23-25(31)28(26(32)37-23)15-24(30)27-18-4-3-5-20(14-18)35-2/h3-14H,15H2,1-2H3,(H,27,30).

What are the key properties of 2-[5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?

2-[5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 551.67 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 3494443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).