[(2S)-7-oxo-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl methanesulfonate

C14H17N3O5S2 — CID 145162087

IUPAC[(2S)-7-oxo-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl methanesulfonate
SMILESC=CCON1C(=O)N2CC1C=C(c1nccs1)[C@H]2COS(C)(=O)=O
InChIInChI=1S/C14H17N3O5S2/c1-3-5-21-17-10-7-11(13-15-4-6-23-13)12(9-22-24(2,19)20)16(8-10)14(17)18/h3-4,6-7,10,12H,1,5,8-9H2,2H3/t10?,12-/m1/s1
InChIKeySDCNGDFEWZOPGU-TVKKRMFBSA-N
MW371.44 g/mol
LogP1.11
Rot. Bonds7

About [(2S)-7-oxo-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl methanesulfonate

[(2S)-7-oxo-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl methanesulfonate (PubChem CID 145162087) has the molecular formula C14H17N3O5S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is [(2S)-7-oxo-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S)-7-oxo-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl methanesulfonate
PubChem CID145162087
Molecular FormulaC14H17N3O5S2
Molecular Weight371.44 g/mol
Exact Mass371.06
IUPAC Name[(2S)-7-oxo-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl methanesulfonate
SMILESC=CCON1C(=O)N2CC1C=C(c1nccs1)[C@H]2COS(C)(=O)=O
InChIInChI=1S/C14H17N3O5S2/c1-3-5-21-17-10-7-11(13-15-4-6-23-13)12(9-22-24(2,19)20)16(8-10)14(17)18/h3-4,6-7,10,12H,1,5,8-9H2,2H3/t10?,12-/m1/s1
InChIKeySDCNGDFEWZOPGU-TVKKRMFBSA-N
XLogP1.11
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-7-oxo-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S)-7-oxo-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl methanesulfonate (CID 145162087) is [(2S)-7-oxo-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S)-7-oxo-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S)-7-oxo-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl methanesulfonate is C=CCON1C(=O)N2CC1C=C(c1nccs1)[C@H]2COS(C)(=O)=O.
What is the InChIKey of [(2S)-7-oxo-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl methanesulfonate?
The InChIKey is SDCNGDFEWZOPGU-TVKKRMFBSA-N. The full InChI is InChI=1S/C14H17N3O5S2/c1-3-5-21-17-10-7-11(13-15-4-6-23-13)12(9-22-24(2,19)20)16(8-10)14(17)18/h3-4,6-7,10,12H,1,5,8-9H2,2H3/t10?,12-/m1/s1.
What are the key properties of [(2S)-7-oxo-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl methanesulfonate?
[(2S)-7-oxo-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl methanesulfonate has a molecular weight of 371.44 g/mol, XLogP of 1.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-7-oxo-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl methanesulfonate is sourced from PubChem (CID 145162087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).