sodium (2S,5R)-6-(ethoxycarbonylamino)sulfanylimino-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C11H14N3NaO7S2 — CID 100934051

IUPACsodium (2S,5R)-6-(ethoxycarbonylamino)sulfanylimino-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCOC(=O)NSN=C1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+]
InChIInChI=1S/C11H15N3O7S2.Na/c1-4-21-10(18)13-22-12-5-7(15)14-6(9(16)17)11(2,3)23(19,20)8(5)14;/h6,8H,4H2,1-3H3,(H,13,18)(H,16,17);/q;+1/p-1/t6-,8+;/m0./s1
InChIKeySSYZOGZRPRWJHN-QDOHZIMISA-M
MW387.37 g/mol
LogP-4.77
Rot. Bonds4

About sodium (2S,5R)-6-(ethoxycarbonylamino)sulfanylimino-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R)-6-(ethoxycarbonylamino)sulfanylimino-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 100934051) has the molecular formula C11H14N3NaO7S2 and a molecular weight of 387.37 g/mol. Its IUPAC name is sodium (2S,5R)-6-(ethoxycarbonylamino)sulfanylimino-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R)-6-(ethoxycarbonylamino)sulfanylimino-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID100934051
Molecular FormulaC11H14N3NaO7S2
Molecular Weight387.37 g/mol
Exact Mass387.02
IUPAC Namesodium (2S,5R)-6-(ethoxycarbonylamino)sulfanylimino-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCOC(=O)NSN=C1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+]
InChIInChI=1S/C11H15N3O7S2.Na/c1-4-21-10(18)13-22-12-5-7(15)14-6(9(16)17)11(2,3)23(19,20)8(5)14;/h6,8H,4H2,1-3H3,(H,13,18)(H,16,17);/q;+1/p-1/t6-,8+;/m0./s1
InChIKeySSYZOGZRPRWJHN-QDOHZIMISA-M
XLogP-4.77
TPSA145.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 5-4.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 sodium (2S,5R)-6-(ethoxycarbonylamino)sulfanylimino-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R)-6-(ethoxycarbonylamino)sulfanylimino-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 100934051) is sodium (2S,5R)-6-(ethoxycarbonylamino)sulfanylimino-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,5R)-6-(ethoxycarbonylamino)sulfanylimino-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R)-6-(ethoxycarbonylamino)sulfanylimino-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCOC(=O)NSN=C1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+].
What is the InChIKey of sodium (2S,5R)-6-(ethoxycarbonylamino)sulfanylimino-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is SSYZOGZRPRWJHN-QDOHZIMISA-M. The full InChI is InChI=1S/C11H15N3O7S2.Na/c1-4-21-10(18)13-22-12-5-7(15)14-6(9(16)17)11(2,3)23(19,20)8(5)14;/h6,8H,4H2,1-3H3,(H,13,18)(H,16,17);/q;+1/p-1/t6-,8+;/m0./s1.
What are the key properties of sodium (2S,5R)-6-(ethoxycarbonylamino)sulfanylimino-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R)-6-(ethoxycarbonylamino)sulfanylimino-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 387.37 g/mol, XLogP of -4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R)-6-(ethoxycarbonylamino)sulfanylimino-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 100934051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).