(5R,6Z)-6-[[1-[2-(2,2-dimethylpropanoyloxy)ethyl]triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H18N4O5S — CID 67826064

IUPAC(5R,6Z)-6-[[1-[2-(2,2-dimethylpropanoyloxy)ethyl]triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(C)(C)C(=O)OCCn1cc(/C=C2/C(=O)N3C(C(=O)O)=CS[C@H]23)nn1
InChIInChI=1S/C16H18N4O5S/c1-16(2,3)15(24)25-5-4-19-7-9(17-18-19)6-10-12(21)20-11(14(22)23)8-26-13(10)20/h6-8,13H,4-5H2,1-3H3,(H,22,23)/b10-6-/t13-/m1/s1
InChIKeyJIQPWPFFCJPTHO-AGEOTTOMSA-N
MW378.41 g/mol
LogP1.09
Rot. Bonds5

About (5R,6Z)-6-[[1-[2-(2,2-dimethylpropanoyloxy)ethyl]triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6Z)-6-[[1-[2-(2,2-dimethylpropanoyloxy)ethyl]triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67826064) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is (5R,6Z)-6-[[1-[2-(2,2-dimethylpropanoyloxy)ethyl]triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6Z)-6-[[1-[2-(2,2-dimethylpropanoyloxy)ethyl]triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67826064
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name(5R,6Z)-6-[[1-[2-(2,2-dimethylpropanoyloxy)ethyl]triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(C)(C)C(=O)OCCn1cc(/C=C2/C(=O)N3C(C(=O)O)=CS[C@H]23)nn1
InChIInChI=1S/C16H18N4O5S/c1-16(2,3)15(24)25-5-4-19-7-9(17-18-19)6-10-12(21)20-11(14(22)23)8-26-13(10)20/h6-8,13H,4-5H2,1-3H3,(H,22,23)/b10-6-/t13-/m1/s1
InChIKeyJIQPWPFFCJPTHO-AGEOTTOMSA-N
XLogP1.09
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6Z)-6-[[1-[2-(2,2-dimethylpropanoyloxy)ethyl]triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6Z)-6-[[1-[2-(2,2-dimethylpropanoyloxy)ethyl]triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67826064) is (5R,6Z)-6-[[1-[2-(2,2-dimethylpropanoyloxy)ethyl]triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6Z)-6-[[1-[2-(2,2-dimethylpropanoyloxy)ethyl]triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6Z)-6-[[1-[2-(2,2-dimethylpropanoyloxy)ethyl]triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(C)(C)C(=O)OCCn1cc(/C=C2/C(=O)N3C(C(=O)O)=CS[C@H]23)nn1.
What is the InChIKey of (5R,6Z)-6-[[1-[2-(2,2-dimethylpropanoyloxy)ethyl]triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is JIQPWPFFCJPTHO-AGEOTTOMSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-16(2,3)15(24)25-5-4-19-7-9(17-18-19)6-10-12(21)20-11(14(22)23)8-26-13(10)20/h6-8,13H,4-5H2,1-3H3,(H,22,23)/b10-6-/t13-/m1/s1.
What are the key properties of (5R,6Z)-6-[[1-[2-(2,2-dimethylpropanoyloxy)ethyl]triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6Z)-6-[[1-[2-(2,2-dimethylpropanoyloxy)ethyl]triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 378.41 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6Z)-6-[[1-[2-(2,2-dimethylpropanoyloxy)ethyl]triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67826064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).