(2S,6Z)-6-[[4-(azidomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde

C15H15N5O2S — CID 89108440

IUPAC(2S,6Z)-6-[[4-(azidomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde
SMILESCC1(C)SC2/C(=C\c3cc(CN=[N+]=[N-])ccn3)C(=O)N2[C@H]1C=O
InChIInChI=1S/C15H15N5O2S/c1-15(2)12(8-21)20-13(22)11(14(20)23-15)6-10-5-9(3-4-17-10)7-18-19-16/h3-6,8,12,14H,7H2,1-2H3/b11-6-/t12-,14?/m0/s1
InChIKeyOOFUFXVEGNHJIR-LSSMMDADSA-N
MW329.39 g/mol
LogP2.54
Rot. Bonds4

About (2S,6Z)-6-[[4-(azidomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde

(2S,6Z)-6-[[4-(azidomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde (PubChem CID 89108440) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is (2S,6Z)-6-[[4-(azidomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,6Z)-6-[[4-(azidomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde
PubChem CID89108440
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Name(2S,6Z)-6-[[4-(azidomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde
SMILESCC1(C)SC2/C(=C\c3cc(CN=[N+]=[N-])ccn3)C(=O)N2[C@H]1C=O
InChIInChI=1S/C15H15N5O2S/c1-15(2)12(8-21)20-13(22)11(14(20)23-15)6-10-5-9(3-4-17-10)7-18-19-16/h3-6,8,12,14H,7H2,1-2H3/b11-6-/t12-,14?/m0/s1
InChIKeyOOFUFXVEGNHJIR-LSSMMDADSA-N
XLogP2.54
TPSA99.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6Z)-6-[[4-(azidomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde?
The IUPAC name of (2S,6Z)-6-[[4-(azidomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde (CID 89108440) is (2S,6Z)-6-[[4-(azidomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde.
What is the SMILES notation for (2S,6Z)-6-[[4-(azidomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde?
The canonical SMILES for (2S,6Z)-6-[[4-(azidomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde is CC1(C)SC2/C(=C\c3cc(CN=[N+]=[N-])ccn3)C(=O)N2[C@H]1C=O.
What is the InChIKey of (2S,6Z)-6-[[4-(azidomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde?
The InChIKey is OOFUFXVEGNHJIR-LSSMMDADSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-15(2)12(8-21)20-13(22)11(14(20)23-15)6-10-5-9(3-4-17-10)7-18-19-16/h3-6,8,12,14H,7H2,1-2H3/b11-6-/t12-,14?/m0/s1.
What are the key properties of (2S,6Z)-6-[[4-(azidomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde?
(2S,6Z)-6-[[4-(azidomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde has a molecular weight of 329.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6Z)-6-[[4-(azidomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde is sourced from PubChem (CID 89108440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).