[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-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)acetate

C18H17N3O6S — CID 8570233

IUPAC[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-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)acetate
SMILESC[C@H](OC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)C(=O)N1CCNC1=O
InChIInChI=1S/C18H17N3O6S/c1-11(17(23)20-9-8-19-18(20)24)27-15(22)10-21-13-6-2-4-12-5-3-7-14(16(12)13)28(21,25)26/h2-7,11H,8-10H2,1H3,(H,19,24)/t11-/m0/s1
InChIKeyURFIMIKQOPEWSA-NSHDSACASA-N
MW403.42 g/mol
LogP0.83
Rot. Bonds4

About [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-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)acetate

[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-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)acetate (PubChem CID 8570233) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-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)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-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)acetate
PubChem CID8570233
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Name[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-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)acetate
SMILESC[C@H](OC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)C(=O)N1CCNC1=O
InChIInChI=1S/C18H17N3O6S/c1-11(17(23)20-9-8-19-18(20)24)27-15(22)10-21-13-6-2-4-12-5-3-7-14(16(12)13)28(21,25)26/h2-7,11H,8-10H2,1H3,(H,19,24)/t11-/m0/s1
InChIKeyURFIMIKQOPEWSA-NSHDSACASA-N
XLogP0.83
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-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)acetate?
The IUPAC name of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-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)acetate (CID 8570233) is [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-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)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-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)acetate?
The canonical SMILES for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-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)acetate is C[C@H](OC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)C(=O)N1CCNC1=O.
What is the InChIKey of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-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)acetate?
The InChIKey is URFIMIKQOPEWSA-NSHDSACASA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-11(17(23)20-9-8-19-18(20)24)27-15(22)10-21-13-6-2-4-12-5-3-7-14(16(12)13)28(21,25)26/h2-7,11H,8-10H2,1H3,(H,19,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-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)acetate?
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-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)acetate has a molecular weight of 403.42 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-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)acetate is sourced from PubChem (CID 8570233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).