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

C15H16N3NaO5S — CID 59142564

IUPACsodium (2S,5R,6Z)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3cc(CN)ccn3)[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C15H17N3O5S.Na/c1-15(2)11(14(20)21)18-12(19)10(13(18)24(15,22)23)6-9-5-8(7-16)3-4-17-9;/h3-6,11,13H,7,16H2,1-2H3,(H,20,21);/q;+1/p-1/b10-6-;/t11-,13+;/m0./s1
InChIKeyJSMJIXUYUAXDJP-VXBZLOSVSA-M
MW373.37 g/mol
LogP-4.58
Rot. Bonds3

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

sodium (2S,5R,6Z)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 59142564) has the molecular formula C15H16N3NaO5S and a molecular weight of 373.37 g/mol. Its IUPAC name is sodium (2S,5R,6Z)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6Z)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID59142564
Molecular FormulaC15H16N3NaO5S
Molecular Weight373.37 g/mol
Exact Mass373.07
IUPAC Namesodium (2S,5R,6Z)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3cc(CN)ccn3)[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C15H17N3O5S.Na/c1-15(2)11(14(20)21)18-12(19)10(13(18)24(15,22)23)6-9-5-8(7-16)3-4-17-9;/h3-6,11,13H,7,16H2,1-2H3,(H,20,21);/q;+1/p-1/b10-6-;/t11-,13+;/m0./s1
InChIKeyJSMJIXUYUAXDJP-VXBZLOSVSA-M
XLogP-4.58
TPSA133.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 5-4.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium (2S,5R,6Z)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6Z)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6Z)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 59142564) is sodium (2S,5R,6Z)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-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,6Z)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6Z)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3cc(CN)ccn3)[C@H]2S1(=O)=O.[Na+].
What is the InChIKey of sodium (2S,5R,6Z)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is JSMJIXUYUAXDJP-VXBZLOSVSA-M. The full InChI is InChI=1S/C15H17N3O5S.Na/c1-15(2)11(14(20)21)18-12(19)10(13(18)24(15,22)23)6-9-5-8(7-16)3-4-17-9;/h3-6,11,13H,7,16H2,1-2H3,(H,20,21);/q;+1/p-1/b10-6-;/t11-,13+;/m0./s1.
What are the key properties of sodium (2S,5R,6Z)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6Z)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 373.37 g/mol, XLogP of -4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6Z)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 59142564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).