[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate

C17H14N2O7S — CID 8935787

IUPAC[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)OCC(=O)N1CCOC1=O
InChIInChI=1S/C17H14N2O7S/c20-14(18-7-8-25-17(18)22)10-26-15(21)9-19-12-5-1-3-11-4-2-6-13(16(11)12)27(19,23)24/h1-6H,7-10H2
InChIKeyNRTBJXKUBXYGOS-UHFFFAOYSA-N
MW390.37 g/mol
LogP0.87
Rot. Bonds4

About [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate

[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate (PubChem CID 8935787) has the molecular formula C17H14N2O7S and a molecular weight of 390.37 g/mol. Its IUPAC name is [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
PubChem CID8935787
Molecular FormulaC17H14N2O7S
Molecular Weight390.37 g/mol
Exact Mass390.05
IUPAC Name[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)OCC(=O)N1CCOC1=O
InChIInChI=1S/C17H14N2O7S/c20-14(18-7-8-25-17(18)22)10-26-15(21)9-19-12-5-1-3-11-4-2-6-13(16(11)12)27(19,23)24/h1-6H,7-10H2
InChIKeyNRTBJXKUBXYGOS-UHFFFAOYSA-N
XLogP0.87
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate with MolForge

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 7829472
1-(azepan-1-yl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 3407406
[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 31803226
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 707076
[2-(cycloheptylamino)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 33286311
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 7829408
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2391505
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methoxyacetamide
CID 47129391
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 31141458
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone
CID 18130481
1-(1,4-diazepan-1-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 119416147
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 26881703

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
The IUPAC name of [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate (CID 8935787) is [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate.
What is the SMILES notation for [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
The canonical SMILES for [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)OCC(=O)N1CCOC1=O.
What is the InChIKey of [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
The InChIKey is NRTBJXKUBXYGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O7S/c20-14(18-7-8-25-17(18)22)10-26-15(21)9-19-12-5-1-3-11-4-2-6-13(16(11)12)27(19,23)24/h1-6H,7-10H2.
What are the key properties of [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate has a molecular weight of 390.37 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate is sourced from PubChem (CID 8935787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).