(6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H14NO5S- — CID 91929127

IUPAC(6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccc3)[C@H]2SC1
InChIInChI=1S/C17H15NO5S/c1-10(19)23-8-12-9-24-16-13(7-11-5-3-2-4-6-11)15(20)18(16)14(12)17(21)22/h2-7,16H,8-9H2,1H3,(H,21,22)/p-1/b13-7-/t16-/m1/s1
InChIKeyVGEKZJBJPIFSJW-VXXVJXPCSA-M
MW344.37 g/mol
LogP0.55
Rot. Bonds4

About (6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 91929127) has the molecular formula C17H14NO5S- and a molecular weight of 344.37 g/mol. Its IUPAC name is (6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID91929127
Molecular FormulaC17H14NO5S-
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Name(6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccc3)[C@H]2SC1
InChIInChI=1S/C17H15NO5S/c1-10(19)23-8-12-9-24-16-13(7-11-5-3-2-4-6-11)15(20)18(16)14(12)17(21)22/h2-7,16H,8-9H2,1H3,(H,21,22)/p-1/b13-7-/t16-/m1/s1
InChIKeyVGEKZJBJPIFSJW-VXXVJXPCSA-M
XLogP0.55
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (6R,7E)-3-(acetyloxymethyl)-8-oxo-7-(trimethylstannylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11103968
benzhydryl (6R,7Z)-3-(acetyloxymethyl)-7-(bromomethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 102242142
(6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10452186
sodium 3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23670477
(6R)-3-(acetyloxymethyl)-7-amino-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57272018
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11361640
3-(acetyloxymethyl)-7-[(2-methyl-3-phenylprop-2-enoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 72816978
3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 2670
sodium (5R,6Z)-6-benzylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23677748
benzhydryl (6R,7Z)-3-(methoxymethyl)-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 101033814
(6R,7R)-3-(acetyloxymethyl)-7-[(2,2-diphenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10226856
(6R,7R)-3-(acetyloxymethyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168143

Frequently Asked Questions

What is the IUPAC name of (6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 91929127) is (6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccc3)[C@H]2SC1.
What is the InChIKey of (6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is VGEKZJBJPIFSJW-VXXVJXPCSA-M. The full InChI is InChI=1S/C17H15NO5S/c1-10(19)23-8-12-9-24-16-13(7-11-5-3-2-4-6-11)15(20)18(16)14(12)17(21)22/h2-7,16H,8-9H2,1H3,(H,21,22)/p-1/b13-7-/t16-/m1/s1.
What are the key properties of (6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 91929127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).