benzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate

C15H11NO5S — CID 11186173

IUPACbenzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate
SMILESO=C1OC(=O)N(C(=O)OCc2ccccc2)C1c1cccs1
InChIInChI=1S/C15H11NO5S/c17-13-12(11-7-4-8-22-11)16(15(19)21-13)14(18)20-9-10-5-2-1-3-6-10/h1-8,12H,9H2
InChIKeyXYANNMFWRZLYIX-UHFFFAOYSA-N
MW317.32 g/mol
LogP3.10
Rot. Bonds3

About benzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate

benzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate (PubChem CID 11186173) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is benzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate
PubChem CID11186173
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Namebenzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate
SMILESO=C1OC(=O)N(C(=O)OCc2ccccc2)C1c1cccs1
InChIInChI=1S/C15H11NO5S/c17-13-12(11-7-4-8-22-11)16(15(19)21-13)14(18)20-9-10-5-2-1-3-6-10/h1-8,12H,9H2
InChIKeyXYANNMFWRZLYIX-UHFFFAOYSA-N
XLogP3.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(furan-2-yl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 101202260
benzyl (4R)-4-(benzylsulfanylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 164676020
benzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 102378636
benzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate
CID 164676169
benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 131699861
benzyl (2R,3S)-4-methylidene-2-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453127
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
benzyl 4-thiophen-2-ylbutanoate
CID 78759392
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
benzyl 2-amino-5-oxo-4-phenyl-4H-imidazole-3-carboxylate
CID 15054177
benzyl 4-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
CID 110818649

Frequently Asked Questions

What is the IUPAC name of benzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate (CID 11186173) is benzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate is O=C1OC(=O)N(C(=O)OCc2ccccc2)C1c1cccs1.
What is the InChIKey of benzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate?
The InChIKey is XYANNMFWRZLYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c17-13-12(11-7-4-8-22-11)16(15(19)21-13)14(18)20-9-10-5-2-1-3-6-10/h1-8,12H,9H2.
What are the key properties of benzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate?
benzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate has a molecular weight of 317.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11186173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).