ethyl 6-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H23N3O8S — CID 55508332

IUPACethyl 6-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cccc(N3CCCS3(=O)=O)c2)NC(=O)NC1c1ccco1
InChIInChI=1S/C22H23N3O8S/c1-2-31-21(27)18-16(23-22(28)24-19(18)17-8-4-10-32-17)13-33-20(26)14-6-3-7-15(12-14)25-9-5-11-34(25,29)30/h3-4,6-8,10,12,19H,2,5,9,11,13H2,1H3,(H2,23,24,28)
InChIKeyTXZVEKOOMXKJIM-UHFFFAOYSA-N
MW489.51 g/mol
LogP1.85
Rot. Bonds7

About ethyl 6-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55508332) has the molecular formula C22H23N3O8S and a molecular weight of 489.51 g/mol. Its IUPAC name is ethyl 6-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55508332
Molecular FormulaC22H23N3O8S
Molecular Weight489.51 g/mol
Exact Mass489.12
IUPAC Nameethyl 6-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cccc(N3CCCS3(=O)=O)c2)NC(=O)NC1c1ccco1
InChIInChI=1S/C22H23N3O8S/c1-2-31-21(27)18-16(23-22(28)24-19(18)17-8-4-10-32-17)13-33-20(26)14-6-3-7-15(12-14)25-9-5-11-34(25,29)30/h3-4,6-8,10,12,19H,2,5,9,11,13H2,1H3,(H2,23,24,28)
InChIKeyTXZVEKOOMXKJIM-UHFFFAOYSA-N
XLogP1.85
TPSA144.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-[(3-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55396998
ethyl 6-(benzoyloxymethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55397504
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate
CID 55730036
ethyl 6-[(2-cyclohexylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46606970
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate
CID 46459635
ethyl 4-(furan-2-yl)-6-[(2-iodobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55401266
ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43015744
ethyl (4R)-6-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27927097
ethyl (4R)-6-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27866583
[(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 31490119
ethyl 4-(furan-2-yl)-2-oxo-6-[[2-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55578768
ethyl (4S)-4-(furan-2-yl)-6-[[4-(furan-2-ylmethylsulfamoyl)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98290939

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55508332) is ethyl 6-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2cccc(N3CCCS3(=O)=O)c2)NC(=O)NC1c1ccco1.
What is the InChIKey of ethyl 6-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is TXZVEKOOMXKJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O8S/c1-2-31-21(27)18-16(23-22(28)24-19(18)17-8-4-10-32-17)13-33-20(26)14-6-3-7-15(12-14)25-9-5-11-34(25,29)30/h3-4,6-8,10,12,19H,2,5,9,11,13H2,1H3,(H2,23,24,28).
What are the key properties of ethyl 6-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 489.51 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55508332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).