[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate

C18H18N2O6S — CID 4788111

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCC(=O)NCCN3C(=O)CSC3=O)coc2c1
InChIInChI=1S/C18H18N2O6S/c1-11-2-3-13-12(8-25-14(13)6-11)7-17(23)26-9-15(21)19-4-5-20-16(22)10-27-18(20)24/h2-3,6,8H,4-5,7,9-10H2,1H3,(H,19,21)
InChIKeySRHCAXIIMPEOQB-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.64
Rot. Bonds7

About [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 4788111) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID4788111
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCC(=O)NCCN3C(=O)CSC3=O)coc2c1
InChIInChI=1S/C18H18N2O6S/c1-11-2-3-13-12(8-25-14(13)6-11)7-17(23)26-9-15(21)19-4-5-20-16(22)10-27-18(20)24/h2-3,6,8H,4-5,7,9-10H2,1H3,(H,19,21)
InChIKeySRHCAXIIMPEOQB-UHFFFAOYSA-N
XLogP1.64
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741035
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615797
[2-(tert-butylamino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872108
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872035
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525331
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882664
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8846060
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525301
methyl (2R,3R)-3-methyl-2-[[2-[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxyacetyl]amino]pentanoate
CID 8845905
[2-(4-methoxyanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525277
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525175
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791424

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 4788111) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)OCC(=O)NCCN3C(=O)CSC3=O)coc2c1.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is SRHCAXIIMPEOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-11-2-3-13-12(8-25-14(13)6-11)7-17(23)26-9-15(21)19-4-5-20-16(22)10-27-18(20)24/h2-3,6,8H,4-5,7,9-10H2,1H3,(H,19,21).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 390.42 g/mol, XLogP of 1.64, 7 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] 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 4788111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).