[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

C18H18N4O6S — CID 2089613

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c2ccccc2c1=O
InChIInChI=1S/C18H18N4O6S/c1-2-22-16(25)12-6-4-3-5-11(12)15(20-22)17(26)28-9-13(23)19-7-8-21-14(24)10-29-18(21)27/h3-6H,2,7-10H2,1H3,(H,19,23)
InChIKeyZQEMYFLZPKZOIC-UHFFFAOYSA-N
MW418.43 g/mol
LogP0.38
Rot. Bonds7

About [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 2089613) has the molecular formula C18H18N4O6S and a molecular weight of 418.43 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID2089613
Molecular FormulaC18H18N4O6S
Molecular Weight418.43 g/mol
Exact Mass418.09
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c2ccccc2c1=O
InChIInChI=1S/C18H18N4O6S/c1-2-22-16(25)12-6-4-3-5-11(12)15(20-22)17(26)28-9-13(23)19-7-8-21-14(24)10-29-18(21)27/h3-6H,2,7-10H2,1H3,(H,19,23)
InChIKeyZQEMYFLZPKZOIC-UHFFFAOYSA-N
XLogP0.38
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2699053
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3933621
[2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530763
[2-Oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2399215
[1-(Carbamoylamino)-1-oxopropan-2-yl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate
CID 2998997
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 24979969
[2-Oxo-2-(2-phenylethylamino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2699047
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 2403986
2-Acetamidoethyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 2502355
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3961803
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 4376333
[2-(2-Methylpropylamino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2110627

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (CID 2089613) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c2ccccc2c1=O.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is ZQEMYFLZPKZOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6S/c1-2-22-16(25)12-6-4-3-5-11(12)15(20-22)17(26)28-9-13(23)19-7-8-21-14(24)10-29-18(21)27/h3-6H,2,7-10H2,1H3,(H,19,23).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 418.43 g/mol, XLogP of 0.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2089613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).