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

C18H18N2O7S — CID 2535379

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)oc2ccccc12
InChIInChI=1S/C18H18N2O7S/c1-25-8-12-11-4-2-3-5-13(11)27-16(12)17(23)26-9-14(21)19-6-7-20-15(22)10-28-18(20)24/h2-5H,6-10H2,1H3,(H,19,21)
InChIKeyCILKFIYEBUKDOU-UHFFFAOYSA-N
MW406.42 g/mol
LogP1.55
Rot. Bonds8

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

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 2535379) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID2535379
Molecular FormulaC18H18N2O7S
Molecular Weight406.42 g/mol
Exact Mass406.08
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)oc2ccccc12
InChIInChI=1S/C18H18N2O7S/c1-25-8-12-11-4-2-3-5-13(11)27-16(12)17(23)26-9-14(21)19-6-7-20-15(22)10-28-18(20)24/h2-5H,6-10H2,1H3,(H,19,21)
InChIKeyCILKFIYEBUKDOU-UHFFFAOYSA-N
XLogP1.55
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 2535379) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)oc2ccccc12.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is CILKFIYEBUKDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-25-8-12-11-4-2-3-5-13(11)27-16(12)17(23)26-9-14(21)19-6-7-20-15(22)10-28-18(20)24/h2-5H,6-10H2,1H3,(H,19,21).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 406.42 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2535379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).