ethyl 2-[4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C25H24N4O5S — CID 1279910

About ethyl 2-[4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 1279910) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is ethyl 2-[4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 1279910
• Molecular Formula: C25H24N4O5S
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.15
• IUPAC Name: ethyl 2-[4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2N=C(C)C(=Cc3cc(C)n(-c4ccc5c(c4)OCO5)c3C)C2=O)nc1C
• InChI: InChI=1S/C25H24N4O5S/c1-6-32-24(31)22-15(4)26-25(35-22)29-23(30)19(14(3)27-29)10-17-9-13(2)28(16(17)5)18-7-8-20-21(11-18)34-12-33-20/h7-11H,6,12H2,1-5H3
• InChIKey: FHRZJIKMQIETMX-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 95.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 1279910) is ethyl 2-[4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2N=C(C)C(=Cc3cc(C)n(-c4ccc5c(c4)OCO5)c3C)C2=O)nc1C.

What is the InChIKey of ethyl 2-[4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is FHRZJIKMQIETMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-6-32-24(31)22-15(4)26-25(35-22)29-23(30)19(14(3)27-29)10-17-9-13(2)28(16(17)5)18-7-8-20-21(11-18)34-12-33-20/h7-11H,6,12H2,1-5H3.

What are the key properties of ethyl 2-[4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 492.56 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 1279910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).