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

C24H24N2O7S — CID 126169077

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

N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126169077) has the molecular formula C24H24N2O7S and a molecular weight of 484.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126169077
• Molecular Formula: C24H24N2O7S
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.13
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC
• InChI: InChI=1S/C24H24N2O7S/c1-4-14(2)33-18-7-5-15(9-19(18)30-3)10-21-23(28)26(24(29)34-21)12-22(27)25-16-6-8-17-20(11-16)32-13-31-17/h5-11,14H,4,12-13H2,1-3H3,(H,25,27)/b21-10-/t14-/m1/s1
• InChIKey: HYAYWJQKLWGHTF-YYLUKMIBSA-N
• XLogP: 4.28
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126169077) is N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC.

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

The InChIKey is HYAYWJQKLWGHTF-YYLUKMIBSA-N. The full InChI is InChI=1S/C24H24N2O7S/c1-4-14(2)33-18-7-5-15(9-19(18)30-3)10-21-23(28)26(24(29)34-21)12-22(27)25-16-6-8-17-20(11-16)32-13-31-17/h5-11,14H,4,12-13H2,1-3H3,(H,25,27)/b21-10-/t14-/m1/s1.

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

N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 484.53 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126169077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).