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

C14H12N2O7S2 — CID 44624145

IUPAC(6R,7Z)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(1,3-thiazol-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)/C(=C/c3nccs3)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C14H12N2O7S2/c1-7(17)23-5-8-6-25(21,22)13-9(4-10-15-2-3-24-10)12(18)16(13)11(8)14(19)20/h2-4,13H,5-6H2,1H3,(H,19,20)/b9-4-/t13-/m1/s1
InChIKeyWNIFWGXEILQCNT-VVOKDJNJSA-N
MW384.39 g/mol
LogP0.03
Rot. Bonds4

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

(6R,7Z)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(1,3-thiazol-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 44624145) has the molecular formula C14H12N2O7S2 and a molecular weight of 384.39 g/mol. Its IUPAC name is (6R,7Z)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(1,3-thiazol-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7Z)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(1,3-thiazol-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID44624145
Molecular FormulaC14H12N2O7S2
Molecular Weight384.39 g/mol
Exact Mass384.01
IUPAC Name(6R,7Z)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(1,3-thiazol-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)/C(=C/c3nccs3)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C14H12N2O7S2/c1-7(17)23-5-8-6-25(21,22)13-9(4-10-15-2-3-24-10)12(18)16(13)11(8)14(19)20/h2-4,13H,5-6H2,1H3,(H,19,20)/b9-4-/t13-/m1/s1
InChIKeyWNIFWGXEILQCNT-VVOKDJNJSA-N
XLogP0.03
TPSA130.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7Z)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(1,3-thiazol-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7Z)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(1,3-thiazol-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 44624145) is (6R,7Z)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(1,3-thiazol-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7Z)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(1,3-thiazol-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7Z)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(1,3-thiazol-2-ylmethylidene)-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/c3nccs3)[C@H]2S(=O)(=O)C1.
What is the InChIKey of (6R,7Z)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(1,3-thiazol-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is WNIFWGXEILQCNT-VVOKDJNJSA-N. The full InChI is InChI=1S/C14H12N2O7S2/c1-7(17)23-5-8-6-25(21,22)13-9(4-10-15-2-3-24-10)12(18)16(13)11(8)14(19)20/h2-4,13H,5-6H2,1H3,(H,19,20)/b9-4-/t13-/m1/s1.
What are the key properties of (6R,7Z)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(1,3-thiazol-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7Z)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(1,3-thiazol-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 384.39 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7Z)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(1,3-thiazol-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 44624145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).