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

C13H15N3O2S — CID 122668398

IUPAC4-methyl-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC(c3nccs3)=C(C)C1C2
InChIInChI=1S/C13H15N3O2S/c1-3-5-18-16-11-8-15(13(16)17)7-10(9(11)2)12-14-4-6-19-12/h3-4,6,11H,1,5,7-8H2,2H3
InChIKeyGIALFBOTNMJNPF-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.15
Rot. Bonds4

About 4-methyl-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

4-methyl-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 122668398) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-methyl-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name4-methyl-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID122668398
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-methyl-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC(c3nccs3)=C(C)C1C2
InChIInChI=1S/C13H15N3O2S/c1-3-5-18-16-11-8-15(13(16)17)7-10(9(11)2)12-14-4-6-19-12/h3-4,6,11H,1,5,7-8H2,2H3
InChIKeyGIALFBOTNMJNPF-UHFFFAOYSA-N
XLogP2.15
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 4-methyl-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 122668398) is 4-methyl-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for 4-methyl-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 4-methyl-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is C=CCON1C(=O)N2CC(c3nccs3)=C(C)C1C2.
What is the InChIKey of 4-methyl-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is GIALFBOTNMJNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-3-5-18-16-11-8-15(13(16)17)7-10(9(11)2)12-14-4-6-19-12/h3-4,6,11H,1,5,7-8H2,2H3.
What are the key properties of 4-methyl-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
4-methyl-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 277.35 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 122668398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).