2,2-dimethylpropanoyloxymethyl (4S,5S,6S)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H31N3O6S2 — CID 175029225

IUPAC2,2-dimethylpropanoyloxymethyl (4S,5S,6S)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)C1=C[C@](C)(SC2CN(C3=NCCS3)C2)[C@@H]2[C@H](CCO)C(=O)N12
InChIInChI=1S/C22H31N3O6S2/c1-21(2,3)19(29)31-12-30-18(28)15-9-22(4,16-14(5-7-26)17(27)25(15)16)33-13-10-24(11-13)20-23-6-8-32-20/h9,13-14,16,26H,5-8,10-12H2,1-4H3/t14-,16-,22-/m0/s1
InChIKeyTXEQMIUBTKAJCJ-DDVAMESESA-N
MW497.64 g/mol
LogP1.46
Rot. Bonds7

About 2,2-dimethylpropanoyloxymethyl (4S,5S,6S)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (4S,5S,6S)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 175029225) has the molecular formula C22H31N3O6S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (4S,5S,6S)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (4S,5S,6S)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID175029225
Molecular FormulaC22H31N3O6S2
Molecular Weight497.64 g/mol
Exact Mass497.17
IUPAC Name2,2-dimethylpropanoyloxymethyl (4S,5S,6S)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)C1=C[C@](C)(SC2CN(C3=NCCS3)C2)[C@@H]2[C@H](CCO)C(=O)N12
InChIInChI=1S/C22H31N3O6S2/c1-21(2,3)19(29)31-12-30-18(28)15-9-22(4,16-14(5-7-26)17(27)25(15)16)33-13-10-24(11-13)20-23-6-8-32-20/h9,13-14,16,26H,5-8,10-12H2,1-4H3/t14-,16-,22-/m0/s1
InChIKeyTXEQMIUBTKAJCJ-DDVAMESESA-N
XLogP1.46
TPSA108.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (4S,5S,6S)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (4S,5S,6S)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 175029225) is 2,2-dimethylpropanoyloxymethyl (4S,5S,6S)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (4S,5S,6S)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (4S,5S,6S)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)C1=C[C@](C)(SC2CN(C3=NCCS3)C2)[C@@H]2[C@H](CCO)C(=O)N12.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (4S,5S,6S)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is TXEQMIUBTKAJCJ-DDVAMESESA-N. The full InChI is InChI=1S/C22H31N3O6S2/c1-21(2,3)19(29)31-12-30-18(28)15-9-22(4,16-14(5-7-26)17(27)25(15)16)33-13-10-24(11-13)20-23-6-8-32-20/h9,13-14,16,26H,5-8,10-12H2,1-4H3/t14-,16-,22-/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (4S,5S,6S)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (4S,5S,6S)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (4S,5S,6S)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 175029225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).