[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate

C21H18N2O6S — CID 2478417

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)oc2c1ccc1ccccc12
InChIInChI=1S/C21H18N2O6S/c1-12-14-7-6-13-4-2-3-5-15(13)19(14)29-18(12)20(26)28-10-16(24)22-8-9-23-17(25)11-30-21(23)27/h2-7H,8-11H2,1H3,(H,22,24)
InChIKeyOPKQYOFSHKVQFK-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.86
Rot. Bonds6

About [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate (PubChem CID 2478417) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
PubChem CID2478417
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)oc2c1ccc1ccccc12
InChIInChI=1S/C21H18N2O6S/c1-12-14-7-6-13-4-2-3-5-15(13)19(14)29-18(12)20(26)28-10-16(24)22-8-9-23-17(25)11-30-21(23)27/h2-7H,8-11H2,1H3,(H,22,24)
InChIKeyOPKQYOFSHKVQFK-UHFFFAOYSA-N
XLogP2.86
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate (CID 2478417) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)oc2c1ccc1ccccc12.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The InChIKey is OPKQYOFSHKVQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-12-14-7-6-13-4-2-3-5-15(13)19(14)29-18(12)20(26)28-10-16(24)22-8-9-23-17(25)11-30-21(23)27/h2-7H,8-11H2,1H3,(H,22,24).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylbenzo[g][1]benzofuran-2-carboxylate is sourced from PubChem (CID 2478417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).