butyl 2-[(5Z)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C20H25NO6S — CID 126206672

About butyl 2-[(5Z)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

butyl 2-[(5Z)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126206672) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is butyl 2-[(5Z)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: butyl 2-[(5Z)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126206672
• Molecular Formula: C20H25NO6S
• Molecular Weight: 407.49 g/mol
• Exact Mass: 407.14
• IUPAC Name: butyl 2-[(5Z)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OC(C)C)c(OC)c2)C1=O
• InChI: InChI=1S/C20H25NO6S/c1-5-6-9-26-18(22)12-21-19(23)17(28-20(21)24)11-14-7-8-15(27-13(2)3)16(10-14)25-4/h7-8,10-11,13H,5-6,9,12H2,1-4H3/b17-11-
• InChIKey: IIMYBGXEGNTVQT-BOPFTXTBSA-N
• XLogP: 3.86
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.49
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(5Z)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of butyl 2-[(5Z)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126206672) is butyl 2-[(5Z)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for butyl 2-[(5Z)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for butyl 2-[(5Z)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OC(C)C)c(OC)c2)C1=O.

What is the InChIKey of butyl 2-[(5Z)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is IIMYBGXEGNTVQT-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H25NO6S/c1-5-6-9-26-18(22)12-21-19(23)17(28-20(21)24)11-14-7-8-15(27-13(2)3)16(10-14)25-4/h7-8,10-11,13H,5-6,9,12H2,1-4H3/b17-11-.

What are the key properties of butyl 2-[(5Z)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

butyl 2-[(5Z)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 407.49 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(5Z)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126206672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).