sodium (2S,5R,6R)-6-[[ethyl(propan-2-yl)amino]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C14H22N3NaO3S — CID 70488073

About sodium (2S,5R,6R)-6-[[ethyl(propan-2-yl)amino]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-6-[[ethyl(propan-2-yl)amino]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70488073) has the molecular formula C14H22N3NaO3S and a molecular weight of 335.41 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[ethyl(propan-2-yl)amino]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,5R,6R)-6-[[ethyl(propan-2-yl)amino]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70488073
• Molecular Formula: C14H22N3NaO3S
• Molecular Weight: 335.41 g/mol
• Exact Mass: 335.13
• IUPAC Name: sodium (2S,5R,6R)-6-[[ethyl(propan-2-yl)amino]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CCN(/C=N/[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])C(C)C.[Na+]
• InChI: InChI=1S/C14H23N3O3S.Na/c1-6-16(8(2)3)7-15-9-11(18)17-10(13(19)20)14(4,5)21-12(9)17;/h7-10,12H,6H2,1-5H3,(H,19,20);/q;+1/p-1/b15-7+;/t9-,10+,12-;/m1./s1
• InChIKey: XEICMKRMAUNVOK-HIRAFJIUSA-M
• XLogP: -3.07
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.41
LogP ≤ 5	-3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[[ethyl(propan-2-yl)amino]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium (2S,5R,6R)-6-[[ethyl(propan-2-yl)amino]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70488073) is sodium (2S,5R,6R)-6-[[ethyl(propan-2-yl)amino]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium (2S,5R,6R)-6-[[ethyl(propan-2-yl)amino]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium (2S,5R,6R)-6-[[ethyl(propan-2-yl)amino]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCN(/C=N/[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])C(C)C.[Na+].

What is the InChIKey of sodium (2S,5R,6R)-6-[[ethyl(propan-2-yl)amino]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is XEICMKRMAUNVOK-HIRAFJIUSA-M. The full InChI is InChI=1S/C14H23N3O3S.Na/c1-6-16(8(2)3)7-15-9-11(18)17-10(13(19)20)14(4,5)21-12(9)17;/h7-10,12H,6H2,1-5H3,(H,19,20);/q;+1/p-1/b15-7+;/t9-,10+,12-;/m1./s1.

What are the key properties of sodium (2S,5R,6R)-6-[[ethyl(propan-2-yl)amino]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium (2S,5R,6R)-6-[[ethyl(propan-2-yl)amino]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 335.41 g/mol, XLogP of -3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,5R,6R)-6-[[ethyl(propan-2-yl)amino]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70488073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).