ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate

C13H13NO4S — CID 2732377

IUPACethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CSCC2=O)cc1
InChIInChI=1S/C13H13NO4S/c1-2-18-13(17)9-3-5-10(6-4-9)14-11(15)7-19-8-12(14)16/h3-6H,2,7-8H2,1H3
InChIKeyDPBQUURQOOBEID-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.47
Rot. Bonds3

About ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate

ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate (PubChem CID 2732377) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate
PubChem CID2732377
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Nameethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CSCC2=O)cc1
InChIInChI=1S/C13H13NO4S/c1-2-18-13(17)9-3-5-10(6-4-9)14-11(15)7-19-8-12(14)16/h3-6H,2,7-8H2,1H3
InChIKeyDPBQUURQOOBEID-UHFFFAOYSA-N
XLogP1.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate
CID 622006
ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate
CID 10467980
ethyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 748937
ethyl 4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124724602
butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
CID 122707194
ethyl 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2176334
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 50888168
ethyl 4-(2-oxoazepan-1-yl)benzoate
CID 168817150
ethyl 4-pyrrol-1-ylbenzoate
CID 2736468
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5152610

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate?
The IUPAC name of ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate (CID 2732377) is ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate.
What is the SMILES notation for ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate?
The canonical SMILES for ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate is CCOC(=O)c1ccc(N2C(=O)CSCC2=O)cc1.
What is the InChIKey of ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate?
The InChIKey is DPBQUURQOOBEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-2-18-13(17)9-3-5-10(6-4-9)14-11(15)7-19-8-12(14)16/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate?
ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate has a molecular weight of 279.32 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate is sourced from PubChem (CID 2732377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).