2,2-dimethylpropanoyloxymethyl (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(1,2-thiazol-3-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H22N2O7S2 — CID 14599387

IUPAC2,2-dimethylpropanoyloxymethyl (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(1,2-thiazol-3-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)/C(=C\c3ccsn3)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C18H22N2O7S2/c1-17(2,3)16(23)27-9-26-15(22)12-18(4,5)29(24,25)14-11(13(21)20(12)14)8-10-6-7-28-19-10/h6-8,12,14H,9H2,1-5H3/b11-8+/t12-,14+/m0/s1
InChIKeySTUBOGXPVNDXTI-RBDCFEFUSA-N
MW442.52 g/mol
LogP1.36
Rot. Bonds4

About 2,2-dimethylpropanoyloxymethyl (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(1,2-thiazol-3-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2-dimethylpropanoyloxymethyl (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(1,2-thiazol-3-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 14599387) has the molecular formula C18H22N2O7S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(1,2-thiazol-3-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(1,2-thiazol-3-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID14599387
Molecular FormulaC18H22N2O7S2
Molecular Weight442.52 g/mol
Exact Mass442.09
IUPAC Name2,2-dimethylpropanoyloxymethyl (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(1,2-thiazol-3-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)/C(=C\c3ccsn3)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C18H22N2O7S2/c1-17(2,3)16(23)27-9-26-15(22)12-18(4,5)29(24,25)14-11(13(21)20(12)14)8-10-6-7-28-19-10/h6-8,12,14H,9H2,1-5H3/b11-8+/t12-,14+/m0/s1
InChIKeySTUBOGXPVNDXTI-RBDCFEFUSA-N
XLogP1.36
TPSA119.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(1,2-thiazol-3-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(1,2-thiazol-3-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 14599387) is 2,2-dimethylpropanoyloxymethyl (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(1,2-thiazol-3-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(1,2-thiazol-3-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(1,2-thiazol-3-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)/C(=C\c3ccsn3)[C@H]2S(=O)(=O)C1(C)C.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(1,2-thiazol-3-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is STUBOGXPVNDXTI-RBDCFEFUSA-N. The full InChI is InChI=1S/C18H22N2O7S2/c1-17(2,3)16(23)27-9-26-15(22)12-18(4,5)29(24,25)14-11(13(21)20(12)14)8-10-6-7-28-19-10/h6-8,12,14H,9H2,1-5H3/b11-8+/t12-,14+/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(1,2-thiazol-3-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(1,2-thiazol-3-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (2S,5R,6E)-3,3-dimethyl-4,4,7-trioxo-6-(1,2-thiazol-3-ylmethylidene)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 14599387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).