(2S,3S,6Z)-6-(carboxylatomethylidene)-3-[(E)-2-cyanoethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C12H8N2O7S-2 — CID 91931141

IUPAC(2S,3S,6Z)-6-(carboxylatomethylidene)-3-[(E)-2-cyanoethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O
InChIInChI=1S/C12H10N2O7S/c1-12(3-2-4-13)8(11(18)19)14-9(17)6(5-7(15)16)10(14)22(12,20)21/h2-3,5,8,10H,1H3,(H,15,16)(H,18,19)/p-2/b3-2+,6-5-/t8-,10?,12-/m0/s1
InChIKeyAMADWCSEABPIKZ-XOKGFBIYSA-L
MW324.27 g/mol
LogP-3.78
Rot. Bonds3

About (2S,3S,6Z)-6-(carboxylatomethylidene)-3-[(E)-2-cyanoethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(2S,3S,6Z)-6-(carboxylatomethylidene)-3-[(E)-2-cyanoethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 91931141) has the molecular formula C12H8N2O7S-2 and a molecular weight of 324.27 g/mol. Its IUPAC name is (2S,3S,6Z)-6-(carboxylatomethylidene)-3-[(E)-2-cyanoethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(2S,3S,6Z)-6-(carboxylatomethylidene)-3-[(E)-2-cyanoethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID91931141
Molecular FormulaC12H8N2O7S-2
Molecular Weight324.27 g/mol
Exact Mass324.01
IUPAC Name(2S,3S,6Z)-6-(carboxylatomethylidene)-3-[(E)-2-cyanoethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O
InChIInChI=1S/C12H10N2O7S/c1-12(3-2-4-13)8(11(18)19)14-9(17)6(5-7(15)16)10(14)22(12,20)21/h2-3,5,8,10H,1H3,(H,15,16)(H,18,19)/p-2/b3-2+,6-5-/t8-,10?,12-/m0/s1
InChIKeyAMADWCSEABPIKZ-XOKGFBIYSA-L
XLogP-3.78
TPSA158.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 5-3.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_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,3S,6Z)-6-(carboxylatomethylidene)-3-[(E)-2-cyanoethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (2S,3S,6Z)-6-(carboxylatomethylidene)-3-[(E)-2-cyanoethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 91931141) is (2S,3S,6Z)-6-(carboxylatomethylidene)-3-[(E)-2-cyanoethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (2S,3S,6Z)-6-(carboxylatomethylidene)-3-[(E)-2-cyanoethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (2S,3S,6Z)-6-(carboxylatomethylidene)-3-[(E)-2-cyanoethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O.
What is the InChIKey of (2S,3S,6Z)-6-(carboxylatomethylidene)-3-[(E)-2-cyanoethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is AMADWCSEABPIKZ-XOKGFBIYSA-L. The full InChI is InChI=1S/C12H10N2O7S/c1-12(3-2-4-13)8(11(18)19)14-9(17)6(5-7(15)16)10(14)22(12,20)21/h2-3,5,8,10H,1H3,(H,15,16)(H,18,19)/p-2/b3-2+,6-5-/t8-,10?,12-/m0/s1.
What are the key properties of (2S,3S,6Z)-6-(carboxylatomethylidene)-3-[(E)-2-cyanoethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(2S,3S,6Z)-6-(carboxylatomethylidene)-3-[(E)-2-cyanoethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 324.27 g/mol, XLogP of -3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6Z)-6-(carboxylatomethylidene)-3-[(E)-2-cyanoethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 91931141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).