tert-butyl (6R)-3-methyl-7-(2-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C18H21N3O5S2 — CID 173424493

IUPACtert-butyl (6R)-3-methyl-7-(2-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CS[C@@H]2C(=NSc3ccccc3[N+](=O)[O-])C(=O)N2C1
InChIInChI=1S/C18H21N3O5S2/c1-17(2,3)26-16(23)18(4)9-20-14(22)13(15(20)27-10-18)19-28-12-8-6-5-7-11(12)21(24)25/h5-8,15H,9-10H2,1-4H3/t15-,18?/m1/s1
InChIKeyDWBRULMRFNSUID-NNJIEVJOSA-N
MW423.52 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl (6R)-3-methyl-7-(2-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

tert-butyl (6R)-3-methyl-7-(2-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173424493) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is tert-butyl (6R)-3-methyl-7-(2-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-3-methyl-7-(2-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID173424493
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Nametert-butyl (6R)-3-methyl-7-(2-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CS[C@@H]2C(=NSc3ccccc3[N+](=O)[O-])C(=O)N2C1
InChIInChI=1S/C18H21N3O5S2/c1-17(2,3)26-16(23)18(4)9-20-14(22)13(15(20)27-10-18)19-28-12-8-6-5-7-11(12)21(24)25/h5-8,15H,9-10H2,1-4H3/t15-,18?/m1/s1
InChIKeyDWBRULMRFNSUID-NNJIEVJOSA-N
XLogP3.31
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-3-methyl-7-(2-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of tert-butyl (6R)-3-methyl-7-(2-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173424493) is tert-butyl (6R)-3-methyl-7-(2-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (6R)-3-methyl-7-(2-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for tert-butyl (6R)-3-methyl-7-(2-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(C)(C)OC(=O)C1(C)CS[C@@H]2C(=NSc3ccccc3[N+](=O)[O-])C(=O)N2C1.
What is the InChIKey of tert-butyl (6R)-3-methyl-7-(2-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is DWBRULMRFNSUID-NNJIEVJOSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-17(2,3)26-16(23)18(4)9-20-14(22)13(15(20)27-10-18)19-28-12-8-6-5-7-11(12)21(24)25/h5-8,15H,9-10H2,1-4H3/t15-,18?/m1/s1.
What are the key properties of tert-butyl (6R)-3-methyl-7-(2-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
tert-butyl (6R)-3-methyl-7-(2-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-3-methyl-7-(2-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173424493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).