tert-butyl (7Z)-7-[(4-cyanophenyl)methylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H20N2O5S — CID 25136991

IUPACtert-butyl (7Z)-7-[(4-cyanophenyl)methylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)N2C(=O)/C(=C/c3ccc(C#N)cc3)C2S(=O)(=O)C1
InChIInChI=1S/C20H20N2O5S/c1-12-11-28(25,26)18-15(9-13-5-7-14(10-21)8-6-13)17(23)22(18)16(12)19(24)27-20(2,3)4/h5-9,18H,11H2,1-4H3/b15-9-
InChIKeyPRJPHNLVXFRLFT-DHDCSXOGSA-N
MW400.46 g/mol
LogP2.15
Rot. Bonds2

About tert-butyl (7Z)-7-[(4-cyanophenyl)methylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (7Z)-7-[(4-cyanophenyl)methylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 25136991) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is tert-butyl (7Z)-7-[(4-cyanophenyl)methylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (7Z)-7-[(4-cyanophenyl)methylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID25136991
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Nametert-butyl (7Z)-7-[(4-cyanophenyl)methylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)N2C(=O)/C(=C/c3ccc(C#N)cc3)C2S(=O)(=O)C1
InChIInChI=1S/C20H20N2O5S/c1-12-11-28(25,26)18-15(9-13-5-7-14(10-21)8-6-13)17(23)22(18)16(12)19(24)27-20(2,3)4/h5-9,18H,11H2,1-4H3/b15-9-
InChIKeyPRJPHNLVXFRLFT-DHDCSXOGSA-N
XLogP2.15
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (7Z)-7-[(4-cyanophenyl)methylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7Z)-7-[(4-cyanophenyl)methylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (7Z)-7-[(4-cyanophenyl)methylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 25136991) is tert-butyl (7Z)-7-[(4-cyanophenyl)methylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (7Z)-7-[(4-cyanophenyl)methylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (7Z)-7-[(4-cyanophenyl)methylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OC(C)(C)C)N2C(=O)/C(=C/c3ccc(C#N)cc3)C2S(=O)(=O)C1.
What is the InChIKey of tert-butyl (7Z)-7-[(4-cyanophenyl)methylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is PRJPHNLVXFRLFT-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-12-11-28(25,26)18-15(9-13-5-7-14(10-21)8-6-13)17(23)22(18)16(12)19(24)27-20(2,3)4/h5-9,18H,11H2,1-4H3/b15-9-.
What are the key properties of tert-butyl (7Z)-7-[(4-cyanophenyl)methylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (7Z)-7-[(4-cyanophenyl)methylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7Z)-7-[(4-cyanophenyl)methylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25136991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).