ethyl 2-[2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-1,3-thiazol-4-yl]acetate

C25H25N3O5S — CID 3151882

IUPACethyl 2-[2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)n1
InChIInChI=1S/C25H25N3O5S/c1-2-33-21(30)14-17-15-34-25(26-17)27-20(29)12-4-3-5-13-28-23(31)18-10-6-8-16-9-7-11-19(22(16)18)24(28)32/h6-11,15H,2-5,12-14H2,1H3,(H,26,27,29)
InChIKeyILEOMNCNQDNIJB-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.20
Rot. Bonds10

About ethyl 2-[2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 3151882) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is ethyl 2-[2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID3151882
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Nameethyl 2-[2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)n1
InChIInChI=1S/C25H25N3O5S/c1-2-33-21(30)14-17-15-34-25(26-17)27-20(29)12-4-3-5-13-28-23(31)18-10-6-8-16-9-7-11-19(22(16)18)24(28)32/h6-11,15H,2-5,12-14H2,1H3,(H,26,27,29)
InChIKeyILEOMNCNQDNIJB-UHFFFAOYSA-N
XLogP4.20
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.20
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-1,3-thiazol-4-yl]acetate (CID 3151882) is ethyl 2-[2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)n1.
What is the InChIKey of ethyl 2-[2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is ILEOMNCNQDNIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-2-33-21(30)14-17-15-34-25(26-17)27-20(29)12-4-3-5-13-28-23(31)18-10-6-8-16-9-7-11-19(22(16)18)24(28)32/h6-11,15H,2-5,12-14H2,1H3,(H,26,27,29).
What are the key properties of ethyl 2-[2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 479.56 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 3151882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).