2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide

C26H21ClN2O3S2 — CID 126076594

About 2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide

2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126076594) has the molecular formula C26H21ClN2O3S2 and a molecular weight of 509.05 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 126076594
• Molecular Formula: C26H21ClN2O3S2
• Molecular Weight: 509.05 g/mol
• Exact Mass: 508.07
• IUPAC Name: 2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)cc3)C2=O)cc1C
• InChI: InChI=1S/C26H21ClN2O3S2/c1-16-3-8-20(13-17(16)2)28-24(30)15-29-25(31)23(34-26(29)32)14-18-4-9-21(10-5-18)33-22-11-6-19(27)7-12-22/h3-14H,15H2,1-2H3,(H,28,30)/b23-14-
• InChIKey: DXMXOMLGBYSGNN-UCQKPKSFSA-N
• XLogP: 6.78
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.05
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide (CID 126076594) is 2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)cc3)C2=O)cc1C.

What is the InChIKey of 2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide?

The InChIKey is DXMXOMLGBYSGNN-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H21ClN2O3S2/c1-16-3-8-20(13-17(16)2)28-24(30)15-29-25(31)23(34-26(29)32)14-18-4-9-21(10-5-18)33-22-11-6-19(27)7-12-22/h3-14H,15H2,1-2H3,(H,28,30)/b23-14-.

What are the key properties of 2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide?

2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 509.05 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126076594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).