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

C23H21N3O5S — CID 2926780

IUPACethyl 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)nc1C
InChIInChI=1S/C23H21N3O5S/c1-3-31-22(30)19-13(2)24-23(32-19)25-17(27)11-6-12-26-20(28)15-9-4-7-14-8-5-10-16(18(14)15)21(26)29/h4-5,7-10H,3,6,11-12H2,1-2H3,(H,24,25,27)
InChIKeyFALSZNIOWLNIIB-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.80
Rot. Bonds7

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

ethyl 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2926780) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is ethyl 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2926780
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Nameethyl 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)nc1C
InChIInChI=1S/C23H21N3O5S/c1-3-31-22(30)19-13(2)24-23(32-19)25-17(27)11-6-12-26-20(28)15-9-4-7-14-8-5-10-16(18(14)15)21(26)29/h4-5,7-10H,3,6,11-12H2,1-2H3,(H,24,25,27)
InChIKeyFALSZNIOWLNIIB-UHFFFAOYSA-N
XLogP3.80
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 2926780) is ethyl 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)nc1C.
What is the InChIKey of ethyl 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FALSZNIOWLNIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-3-31-22(30)19-13(2)24-23(32-19)25-17(27)11-6-12-26-20(28)15-9-4-7-14-8-5-10-16(18(14)15)21(26)29/h4-5,7-10H,3,6,11-12H2,1-2H3,(H,24,25,27).
What are the key properties of ethyl 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 451.50 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2926780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).