(5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H9N3O3S — CID 150611193

IUPAC(5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CS[C@@H]2/C(=C\c3cnc4ccccc4n3)C(=O)N12
InChIInChI=1S/C15H9N3O3S/c19-13-9(14-18(13)12(7-22-14)15(20)21)5-8-6-16-10-3-1-2-4-11(10)17-8/h1-7,14H,(H,20,21)/b9-5-/t14-/m1/s1
InChIKeyITXQOBKWMPSSEC-VYLZPFMQSA-N
MW311.32 g/mol
LogP1.85
Rot. Bonds2

About (5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 150611193) has the molecular formula C15H9N3O3S and a molecular weight of 311.32 g/mol. Its IUPAC name is (5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID150611193
Molecular FormulaC15H9N3O3S
Molecular Weight311.32 g/mol
Exact Mass311.04
IUPAC Name(5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CS[C@@H]2/C(=C\c3cnc4ccccc4n3)C(=O)N12
InChIInChI=1S/C15H9N3O3S/c19-13-9(14-18(13)12(7-22-14)15(20)21)5-8-6-16-10-3-1-2-4-11(10)17-8/h1-7,14H,(H,20,21)/b9-5-/t14-/m1/s1
InChIKeyITXQOBKWMPSSEC-VYLZPFMQSA-N
XLogP1.85
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

(5R)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 68684764
1,3-dimethyl-5-(quinoxalin-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 9037683
4-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6226192
2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 50739965
(2S)-2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 94545441
2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 50739884
[2-(quinoxalin-2-ylmethylidene)cyclopentyl]carbamic acid
CID 154292670
(5Z)-3-prop-2-ynyl-5-(quinoxalin-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 171934188
methyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(quinoxalin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27879224
2-[(Z)-quinoxalin-2-ylmethylideneamino]isoindole-1,3-dione
CID 9212085
4-[2-(quinoxalin-2-ylmethylidene)hydrazinyl]benzoic acid
CID 3363664
N-(quinoxalin-2-ylmethylideneamino)cyclopropanecarboxamide
CID 1223964

Frequently Asked Questions

What is the IUPAC name of (5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 150611193) is (5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=CS[C@@H]2/C(=C\c3cnc4ccccc4n3)C(=O)N12.
What is the InChIKey of (5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is ITXQOBKWMPSSEC-VYLZPFMQSA-N. The full InChI is InChI=1S/C15H9N3O3S/c19-13-9(14-18(13)12(7-22-14)15(20)21)5-8-6-16-10-3-1-2-4-11(10)17-8/h1-7,14H,(H,20,21)/b9-5-/t14-/m1/s1.
What are the key properties of (5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 311.32 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 150611193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).