2-[(5Z)-2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide

C25H20N2O4S2 — CID 126242549

About 2-[(5Z)-2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide

2-[(5Z)-2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 126242549) has the molecular formula C25H20N2O4S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126242549
• Molecular Formula: C25H20N2O4S2
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.09
• IUPAC Name: 2-[(5Z)-2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3Sc3ccccc3)C2=O)cc1
• InChI: InChI=1S/C25H20N2O4S2/c1-31-19-13-11-18(12-14-19)26-23(28)16-27-24(29)22(33-25(27)30)15-17-7-5-6-10-21(17)32-20-8-3-2-4-9-20/h2-15H,16H2,1H3,(H,26,28)/b22-15-
• InChIKey: FGAGMVBMAQILAC-JCMHNJIXSA-N
• XLogP: 5.52
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5Z)-2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 126242549) is 2-[(5Z)-2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3Sc3ccccc3)C2=O)cc1.

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

The InChIKey is FGAGMVBMAQILAC-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H20N2O4S2/c1-31-19-13-11-18(12-14-19)26-23(28)16-27-24(29)22(33-25(27)30)15-17-7-5-6-10-21(17)32-20-8-3-2-4-9-20/h2-15H,16H2,1H3,(H,26,28)/b22-15-.

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

2-[(5Z)-2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 476.58 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126242549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).