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

C21H17N3O5S — CID 2929913

IUPACethyl 2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)nc1C
InChIInChI=1S/C21H17N3O5S/c1-3-29-20(28)17-11(2)22-21(30-17)23-15(25)10-24-18(26)13-8-4-6-12-7-5-9-14(16(12)13)19(24)27/h4-9H,3,10H2,1-2H3,(H,22,23,25)
InChIKeySBOHWOGOWLBEDG-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.02
Rot. Bonds5

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

ethyl 2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2929913) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2929913
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Nameethyl 2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)nc1C
InChIInChI=1S/C21H17N3O5S/c1-3-29-20(28)17-11(2)22-21(30-17)23-15(25)10-24-18(26)13-8-4-6-12-7-5-9-14(16(12)13)19(24)27/h4-9H,3,10H2,1-2H3,(H,22,23,25)
InChIKeySBOHWOGOWLBEDG-UHFFFAOYSA-N
XLogP3.02
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.02
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-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 2929913) is ethyl 2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)nc1C.
What is the InChIKey of ethyl 2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is SBOHWOGOWLBEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-3-29-20(28)17-11(2)22-21(30-17)23-15(25)10-24-18(26)13-8-4-6-12-7-5-9-14(16(12)13)19(24)27/h4-9H,3,10H2,1-2H3,(H,22,23,25).
What are the key properties of ethyl 2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 423.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2929913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).