[2-[(Z)-[(2S)-2-formyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-ylidene]methyl]-4-pyridinyl]methyl trifluoromethanesulfonate

C16H15F3N2O5S2 — CID 89108561

IUPAC[2-[(Z)-[(2S)-2-formyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-ylidene]methyl]-4-pyridinyl]methyl trifluoromethanesulfonate
SMILESCC1(C)SC2/C(=C\c3cc(COS(=O)(=O)C(F)(F)F)ccn3)C(=O)N2[C@H]1C=O
InChIInChI=1S/C16H15F3N2O5S2/c1-15(2)12(7-22)21-13(23)11(14(21)27-15)6-10-5-9(3-4-20-10)8-26-28(24,25)16(17,18)19/h3-7,12,14H,8H2,1-2H3/b11-6-/t12-,14?/m0/s1
InChIKeyPZPMQESEHHMADI-LSSMMDADSA-N
MW436.43 g/mol
LogP2.09
Rot. Bonds5

About [2-[(Z)-[(2S)-2-formyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-ylidene]methyl]-4-pyridinyl]methyl trifluoromethanesulfonate

[2-[(Z)-[(2S)-2-formyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-ylidene]methyl]-4-pyridinyl]methyl trifluoromethanesulfonate (PubChem CID 89108561) has the molecular formula C16H15F3N2O5S2 and a molecular weight of 436.43 g/mol. Its IUPAC name is [2-[(Z)-[(2S)-2-formyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-ylidene]methyl]-4-pyridinyl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(Z)-[(2S)-2-formyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-ylidene]methyl]-4-pyridinyl]methyl trifluoromethanesulfonate
PubChem CID89108561
Molecular FormulaC16H15F3N2O5S2
Molecular Weight436.43 g/mol
Exact Mass436.04
IUPAC Name[2-[(Z)-[(2S)-2-formyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-ylidene]methyl]-4-pyridinyl]methyl trifluoromethanesulfonate
SMILESCC1(C)SC2/C(=C\c3cc(COS(=O)(=O)C(F)(F)F)ccn3)C(=O)N2[C@H]1C=O
InChIInChI=1S/C16H15F3N2O5S2/c1-15(2)12(7-22)21-13(23)11(14(21)27-15)6-10-5-9(3-4-20-10)8-26-28(24,25)16(17,18)19/h3-7,12,14H,8H2,1-2H3/b11-6-/t12-,14?/m0/s1
InChIKeyPZPMQESEHHMADI-LSSMMDADSA-N
XLogP2.09
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[(2S)-2-formyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-ylidene]methyl]-4-pyridinyl]methyl trifluoromethanesulfonate?
The IUPAC name of [2-[(Z)-[(2S)-2-formyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-ylidene]methyl]-4-pyridinyl]methyl trifluoromethanesulfonate (CID 89108561) is [2-[(Z)-[(2S)-2-formyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-ylidene]methyl]-4-pyridinyl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [2-[(Z)-[(2S)-2-formyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-ylidene]methyl]-4-pyridinyl]methyl trifluoromethanesulfonate?
The canonical SMILES for [2-[(Z)-[(2S)-2-formyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-ylidene]methyl]-4-pyridinyl]methyl trifluoromethanesulfonate is CC1(C)SC2/C(=C\c3cc(COS(=O)(=O)C(F)(F)F)ccn3)C(=O)N2[C@H]1C=O.
What is the InChIKey of [2-[(Z)-[(2S)-2-formyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-ylidene]methyl]-4-pyridinyl]methyl trifluoromethanesulfonate?
The InChIKey is PZPMQESEHHMADI-LSSMMDADSA-N. The full InChI is InChI=1S/C16H15F3N2O5S2/c1-15(2)12(7-22)21-13(23)11(14(21)27-15)6-10-5-9(3-4-20-10)8-26-28(24,25)16(17,18)19/h3-7,12,14H,8H2,1-2H3/b11-6-/t12-,14?/m0/s1.
What are the key properties of [2-[(Z)-[(2S)-2-formyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-ylidene]methyl]-4-pyridinyl]methyl trifluoromethanesulfonate?
[2-[(Z)-[(2S)-2-formyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-ylidene]methyl]-4-pyridinyl]methyl trifluoromethanesulfonate has a molecular weight of 436.43 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[(2S)-2-formyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-ylidene]methyl]-4-pyridinyl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 89108561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).