[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-methylsulfanyl-3-nitrobenzoate

C13H13N3O6S — CID 7361745

IUPAC[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCC(=O)N2CCNC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O6S/c1-23-10-3-2-8(6-9(10)16(20)21)12(18)22-7-11(17)15-5-4-14-13(15)19/h2-3,6H,4-5,7H2,1H3,(H,14,19)
InChIKeyFKQBLOBJBSZTPG-UHFFFAOYSA-N
MW339.33 g/mol
LogP1.03
Rot. Bonds5

About [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-methylsulfanyl-3-nitrobenzoate

[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7361745) has the molecular formula C13H13N3O6S and a molecular weight of 339.33 g/mol. Its IUPAC name is [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7361745
Molecular FormulaC13H13N3O6S
Molecular Weight339.33 g/mol
Exact Mass339.05
IUPAC Name[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCC(=O)N2CCNC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O6S/c1-23-10-3-2-8(6-9(10)16(20)21)12(18)22-7-11(17)15-5-4-14-13(15)19/h2-3,6H,4-5,7H2,1H3,(H,14,19)
InChIKeyFKQBLOBJBSZTPG-UHFFFAOYSA-N
XLogP1.03
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678184
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678688
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7362037
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678176
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-amino-3-nitrobenzoate
CID 46619837
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654989
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678216
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(dimethylamino)benzoate
CID 8533602
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361825
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] pyridine-4-carboxylate
CID 7783725
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 18281474
[2-(4-carbamoylanilino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7362004

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-methylsulfanyl-3-nitrobenzoate (CID 7361745) is [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OCC(=O)N2CCNC2=O)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is FKQBLOBJBSZTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6S/c1-23-10-3-2-8(6-9(10)16(20)21)12(18)22-7-11(17)15-5-4-14-13(15)19/h2-3,6H,4-5,7H2,1H3,(H,14,19).
What are the key properties of [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-methylsulfanyl-3-nitrobenzoate?
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 339.33 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7361745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).