(6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H15NO7S — CID 10452186

IUPAC(6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)/C(=C/c3ccccc3)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C17H15NO7S/c1-10(19)25-8-12-9-26(23,24)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)/b13-7-/t16-/m1/s1
InChIKeyYOCVKSISBJBEES-VXXVJXPCSA-N
MW377.37 g/mol
LogP0.57
Rot. Bonds4

About (6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10452186) has the molecular formula C17H15NO7S and a molecular weight of 377.37 g/mol. Its IUPAC name is (6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID10452186
Molecular FormulaC17H15NO7S
Molecular Weight377.37 g/mol
Exact Mass377.06
IUPAC Name(6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)/C(=C/c3ccccc3)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C17H15NO7S/c1-10(19)25-8-12-9-26(23,24)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)/b13-7-/t16-/m1/s1
InChIKeyYOCVKSISBJBEES-VXXVJXPCSA-N
XLogP0.57
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (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) is (6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)/C(=C/c3ccccc3)[C@H]2S(=O)(=O)C1.
What is the InChIKey of (6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is YOCVKSISBJBEES-VXXVJXPCSA-N. The full InChI is InChI=1S/C17H15NO7S/c1-10(19)25-8-12-9-26(23,24)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)/b13-7-/t16-/m1/s1.
What are the key properties of (6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 377.37 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10452186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).