4-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride

C7H9Cl2NO3S — CID 141015609

IUPAC4-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C1C=C(C(=O)O)N2CCC2S1
InChIInChI=1S/C7H7NO3S.2ClH/c9-6-3-4(7(10)11)8-2-1-5(8)12-6;;/h3,5H,1-2H2,(H,10,11);2*1H
InChIKeyIURZIXQUBDCIEQ-UHFFFAOYSA-N
MW258.13 g/mol
LogP1.10
Rot. Bonds1

About 4-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride

4-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride (PubChem CID 141015609) has the molecular formula C7H9Cl2NO3S and a molecular weight of 258.13 g/mol. Its IUPAC name is 4-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name4-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride
PubChem CID141015609
Molecular FormulaC7H9Cl2NO3S
Molecular Weight258.13 g/mol
Exact Mass256.97
IUPAC Name4-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C1C=C(C(=O)O)N2CCC2S1
InChIInChI=1S/C7H7NO3S.2ClH/c9-6-3-4(7(10)11)8-2-1-5(8)12-6;;/h3,5H,1-2H2,(H,10,11);2*1H
InChIKeyIURZIXQUBDCIEQ-UHFFFAOYSA-N
XLogP1.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride 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

CID 172796036
CID 172796036
5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
CID 142648309
(5S)-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 151407509
(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide
CID 131713478
sodium;hydride;(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173457866
4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18546771
(2S)-1-phenylazetidine-2-carboxylic acid
CID 57017156
2-(2-oxoimidazolidin-1-yl)cyclopentane-1-carboxylic acid
CID 64815504
2-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylic acid
CID 64815698
(6R,7R)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 160974523
(6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18642423
2,6-dimethyl-7,7a-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 126710464

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?
The IUPAC name of 4-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride (CID 141015609) is 4-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for 4-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?
The canonical SMILES for 4-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride is Cl.Cl.O=C1C=C(C(=O)O)N2CCC2S1.
What is the InChIKey of 4-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?
The InChIKey is IURZIXQUBDCIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S.2ClH/c9-6-3-4(7(10)11)8-2-1-5(8)12-6;;/h3,5H,1-2H2,(H,10,11);2*1H.
What are the key properties of 4-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?
4-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride has a molecular weight of 258.13 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 141015609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).