cyclopropyl (6S)-3-[(2,2-diphenyltriazol-2-ium-4-yl)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H23N4O5S+ — CID 67856359

IUPACcyclopropyl (6S)-3-[(2,2-diphenyltriazol-2-ium-4-yl)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(OC1CC1)C1=C(CC2=N[N+](c3ccccc3)(c3ccccc3)N=C2)CS(=O)(=O)[C@H]2CC(=O)N12
InChIInChI=1S/C25H23N4O5S/c30-22-14-23-28(22)24(25(31)34-21-11-12-21)17(16-35(23,32)33)13-18-15-26-29(27-18,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,15,21,23H,11-14,16H2/q+1/t23-/m0/s1
InChIKeyHOPXAZPMKZXXJW-QHCPKHFHSA-N
MW491.55 g/mol
LogP3.02
Rot. Bonds6

About cyclopropyl (6S)-3-[(2,2-diphenyltriazol-2-ium-4-yl)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

cyclopropyl (6S)-3-[(2,2-diphenyltriazol-2-ium-4-yl)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67856359) has the molecular formula C25H23N4O5S+ and a molecular weight of 491.55 g/mol. Its IUPAC name is cyclopropyl (6S)-3-[(2,2-diphenyltriazol-2-ium-4-yl)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namecyclopropyl (6S)-3-[(2,2-diphenyltriazol-2-ium-4-yl)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID67856359
Molecular FormulaC25H23N4O5S+
Molecular Weight491.55 g/mol
Exact Mass491.14
IUPAC Namecyclopropyl (6S)-3-[(2,2-diphenyltriazol-2-ium-4-yl)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(OC1CC1)C1=C(CC2=N[N+](c3ccccc3)(c3ccccc3)N=C2)CS(=O)(=O)[C@H]2CC(=O)N12
InChIInChI=1S/C25H23N4O5S/c30-22-14-23-28(22)24(25(31)34-21-11-12-21)17(16-35(23,32)33)13-18-15-26-29(27-18,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,15,21,23H,11-14,16H2/q+1/t23-/m0/s1
InChIKeyHOPXAZPMKZXXJW-QHCPKHFHSA-N
XLogP3.02
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze cyclopropyl (6S)-3-[(2,2-diphenyltriazol-2-ium-4-yl)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl (6S)-3-[(2,2-diphenyltriazol-2-ium-4-yl)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of cyclopropyl (6S)-3-[(2,2-diphenyltriazol-2-ium-4-yl)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67856359) is cyclopropyl (6S)-3-[(2,2-diphenyltriazol-2-ium-4-yl)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for cyclopropyl (6S)-3-[(2,2-diphenyltriazol-2-ium-4-yl)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for cyclopropyl (6S)-3-[(2,2-diphenyltriazol-2-ium-4-yl)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(OC1CC1)C1=C(CC2=N[N+](c3ccccc3)(c3ccccc3)N=C2)CS(=O)(=O)[C@H]2CC(=O)N12.
What is the InChIKey of cyclopropyl (6S)-3-[(2,2-diphenyltriazol-2-ium-4-yl)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is HOPXAZPMKZXXJW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23N4O5S/c30-22-14-23-28(22)24(25(31)34-21-11-12-21)17(16-35(23,32)33)13-18-15-26-29(27-18,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,15,21,23H,11-14,16H2/q+1/t23-/m0/s1.
What are the key properties of cyclopropyl (6S)-3-[(2,2-diphenyltriazol-2-ium-4-yl)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
cyclopropyl (6S)-3-[(2,2-diphenyltriazol-2-ium-4-yl)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 491.55 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl (6S)-3-[(2,2-diphenyltriazol-2-ium-4-yl)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67856359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).