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

C23H22Cl2N2O5S — CID 126388091

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

2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 126388091) has the molecular formula C23H22Cl2N2O5S and a molecular weight of 509.41 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126388091
• Molecular Formula: C23H22Cl2N2O5S
• Molecular Weight: 509.41 g/mol
• Exact Mass: 508.06
• IUPAC Name: 2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
• SMILES: CC[C@@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1OC
• InChI: InChI=1S/C23H22Cl2N2O5S/c1-4-13(2)32-21-17(25)9-14(10-18(21)31-3)11-19-22(29)27(23(30)33-19)12-20(28)26-16-7-5-15(24)6-8-16/h5-11,13H,4,12H2,1-3H3,(H,26,28)/b19-11-/t13-/m1/s1
• InChIKey: WCZWVVXIIWRSHF-LPXFMOJISA-N
• XLogP: 5.85
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.41
LogP ≤ 5	5.85
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-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide (CID 126388091) is 2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide is CC[C@@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1OC.

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

The InChIKey is WCZWVVXIIWRSHF-LPXFMOJISA-N. The full InChI is InChI=1S/C23H22Cl2N2O5S/c1-4-13(2)32-21-17(25)9-14(10-18(21)31-3)11-19-22(29)27(23(30)33-19)12-20(28)26-16-7-5-15(24)6-8-16/h5-11,13H,4,12H2,1-3H3,(H,26,28)/b19-11-/t13-/m1/s1.

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

2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 509.41 g/mol, XLogP of 5.85, 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-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126388091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).