2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate

C25H18N2O5S — CID 46827770

IUPAC2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESCc1csc(=O)n1CCOC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C25H18N2O5S/c1-15-14-33-25(31)26(15)12-13-32-24(30)17-8-10-18(11-9-17)27-22(28)19-6-2-4-16-5-3-7-20(21(16)19)23(27)29/h2-11,14H,12-13H2,1H3
InChIKeyZKQQDROURIPNBY-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.03
Rot. Bonds5

About 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate

2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (PubChem CID 46827770) has the molecular formula C25H18N2O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.

Molecular Properties

Compound Name2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
PubChem CID46827770
Molecular FormulaC25H18N2O5S
Molecular Weight458.50 g/mol
Exact Mass458.09
IUPAC Name2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESCc1csc(=O)n1CCOC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C25H18N2O5S/c1-15-14-33-25(31)26(15)12-13-32-24(30)17-8-10-18(11-9-17)27-22(28)19-6-2-4-16-5-3-7-20(21(16)19)23(27)29/h2-11,14H,12-13H2,1H3
InChIKeyZKQQDROURIPNBY-UHFFFAOYSA-N
XLogP4.03
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
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 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The IUPAC name of 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (CID 46827770) is 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.
What is the SMILES notation for 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The canonical SMILES for 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is Cc1csc(=O)n1CCOC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The InChIKey is ZKQQDROURIPNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O5S/c1-15-14-33-25(31)26(15)12-13-32-24(30)17-8-10-18(11-9-17)27-22(28)19-6-2-4-16-5-3-7-20(21(16)19)23(27)29/h2-11,14H,12-13H2,1H3.
What are the key properties of 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate has a molecular weight of 458.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is sourced from PubChem (CID 46827770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).