(7Z)-3-[(E)-3-amino-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H12N3O6S- — CID 91931371

IUPAC(7Z)-3-[(E)-3-amino-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESNC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1
InChIInChI=1S/C16H13N3O6S/c17-12(20)5-4-9-8-26(24,25)15-11(7-10-3-1-2-6-18-10)14(21)19(15)13(9)16(22)23/h1-7,15H,8H2,(H2,17,20)(H,22,23)/p-1/b5-4+,11-7-
InChIKeyOUSWOTKJGOZNKC-QEHYNQSVSA-M
MW374.35 g/mol
LogP-1.89
Rot. Bonds4

About (7Z)-3-[(E)-3-amino-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(7Z)-3-[(E)-3-amino-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 91931371) has the molecular formula C16H12N3O6S- and a molecular weight of 374.35 g/mol. Its IUPAC name is (7Z)-3-[(E)-3-amino-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(7Z)-3-[(E)-3-amino-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID91931371
Molecular FormulaC16H12N3O6S-
Molecular Weight374.35 g/mol
Exact Mass374.05
IUPAC Name(7Z)-3-[(E)-3-amino-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESNC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1
InChIInChI=1S/C16H13N3O6S/c17-12(20)5-4-9-8-26(24,25)15-11(7-10-3-1-2-6-18-10)14(21)19(15)13(9)16(22)23/h1-7,15H,8H2,(H2,17,20)(H,22,23)/p-1/b5-4+,11-7-
InChIKeyOUSWOTKJGOZNKC-QEHYNQSVSA-M
XLogP-1.89
TPSA150.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 5-1.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7Z)-3-[(E)-3-amino-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-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 (7Z)-3-[(E)-3-amino-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (7Z)-3-[(E)-3-amino-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 91931371) is (7Z)-3-[(E)-3-amino-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (7Z)-3-[(E)-3-amino-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (7Z)-3-[(E)-3-amino-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.
What is the InChIKey of (7Z)-3-[(E)-3-amino-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is OUSWOTKJGOZNKC-QEHYNQSVSA-M. The full InChI is InChI=1S/C16H13N3O6S/c17-12(20)5-4-9-8-26(24,25)15-11(7-10-3-1-2-6-18-10)14(21)19(15)13(9)16(22)23/h1-7,15H,8H2,(H2,17,20)(H,22,23)/p-1/b5-4+,11-7-.
What are the key properties of (7Z)-3-[(E)-3-amino-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(7Z)-3-[(E)-3-amino-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 374.35 g/mol, XLogP of -1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-3-[(E)-3-amino-3-oxoprop-1-enyl]-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 91931371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).