ethyl 2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C25H25N3O5S — CID 3151879

IUPACethyl 2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)nc1C
InChIInChI=1S/C25H25N3O5S/c1-3-33-24(32)21-15(2)26-25(34-21)27-19(29)13-5-4-6-14-28-22(30)17-11-7-9-16-10-8-12-18(20(16)17)23(28)31/h7-12H,3-6,13-14H2,1-2H3,(H,26,27,29)
InChIKeyMYCHZEKMMVYRBP-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.58
Rot. Bonds9

About ethyl 2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3151879) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is ethyl 2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3151879
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Nameethyl 2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)nc1C
InChIInChI=1S/C25H25N3O5S/c1-3-33-24(32)21-15(2)26-25(34-21)27-19(29)13-5-4-6-14-28-22(30)17-11-7-9-16-10-8-12-18(20(16)17)23(28)31/h7-12H,3-6,13-14H2,1-2H3,(H,26,27,29)
InChIKeyMYCHZEKMMVYRBP-UHFFFAOYSA-N
XLogP4.58
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Kif15-IN-1
CID 60076300
Ethyl 4-methyl-2-{[(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetyl]amino}-1,3-thiazole-5-carboxylate
CID 27846150
2-[2-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-acetylamino]-4-methyl-thiazole-5-carboxylic acid ethyl ester
CID 2929913
{2-[6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexanoylamino]-thiazol-4-yl}-acetic acid ethyl ester
CID 3151882
Ethyl 2-[(2-benzamidoacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 90655325
Ethyl 2-[[2-(3,3-diphenylpropanoylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 90655328
Ethyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate
CID 17191545
Ethyl 4-methyl-2-(naphthalene-1-amido)-1,3-thiazole-5-carboxylate
CID 868763
Ethyl 2-(3-benzamidopropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 17154612
Ethyl 4-methyl-2-[3-[(2-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate
CID 26705979
Ethyl 2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 72191702
Ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 127048459

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 3151879) is ethyl 2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)nc1C.
What is the InChIKey of ethyl 2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is MYCHZEKMMVYRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-3-33-24(32)21-15(2)26-25(34-21)27-19(29)13-5-4-6-14-28-22(30)17-11-7-9-16-10-8-12-18(20(16)17)23(28)31/h7-12H,3-6,13-14H2,1-2H3,(H,26,27,29).
What are the key properties of ethyl 2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3151879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).