2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide

C23H23ClN2O5S — CID 126176696

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

2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 126176696) has the molecular formula C23H23ClN2O5S and a molecular weight of 474.97 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide
• PubChem CID: 126176696
• Molecular Formula: C23H23ClN2O5S
• Molecular Weight: 474.97 g/mol
• Exact Mass: 474.10
• IUPAC Name: 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide
• SMILES: CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1OC
• InChI: InChI=1S/C23H23ClN2O5S/c1-4-14(2)31-18-9-8-15(10-19(18)30-3)11-20-22(28)26(23(29)32-20)13-21(27)25-17-7-5-6-16(24)12-17/h5-12,14H,4,13H2,1-3H3,(H,25,27)/b20-11-/t14-/m0/s1
• InChIKey: VOHLUUFTFDMOHQ-GNKPEBMXSA-N
• XLogP: 5.20
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.97
LogP ≤ 5	5.20
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)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide (CID 126176696) is 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide is CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1OC.

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

The InChIKey is VOHLUUFTFDMOHQ-GNKPEBMXSA-N. The full InChI is InChI=1S/C23H23ClN2O5S/c1-4-14(2)31-18-9-8-15(10-19(18)30-3)11-20-22(28)26(23(29)32-20)13-21(27)25-17-7-5-6-16(24)12-17/h5-12,14H,4,13H2,1-3H3,(H,25,27)/b20-11-/t14-/m0/s1.

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

2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide has a molecular weight of 474.97 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 126176696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).