(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;dihydrate;hydrochloride

C7H12ClNO5S — CID 174274006

IUPAC(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;dihydrate;hydrochloride
SMILESCl.O.O.O=C(O)C1=CN2C(=O)C[C@H]2SC1
InChIInChI=1S/C7H7NO3S.ClH.2H2O/c9-5-1-6-8(5)2-4(3-12-6)7(10)11;;;/h2,6H,1,3H2,(H,10,11);1H;2*1H2/t6-;;;/m1.../s1
InChIKeyLGAMWJUSQGJNDL-VMESQJNGSA-N
MW257.69 g/mol
LogP-0.97
Rot. Bonds1

About (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;dihydrate;hydrochloride

(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;dihydrate;hydrochloride (PubChem CID 174274006) has the molecular formula C7H12ClNO5S and a molecular weight of 257.69 g/mol. Its IUPAC name is (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;dihydrate;hydrochloride.

Molecular Properties

Compound Name(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;dihydrate;hydrochloride
PubChem CID174274006
Molecular FormulaC7H12ClNO5S
Molecular Weight257.69 g/mol
Exact Mass257.01
IUPAC Name(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;dihydrate;hydrochloride
SMILESCl.O.O.O=C(O)C1=CN2C(=O)C[C@H]2SC1
InChIInChI=1S/C7H7NO3S.ClH.2H2O/c9-5-1-6-8(5)2-4(3-12-6)7(10)11;;;/h2,6H,1,3H2,(H,10,11);1H;2*1H2/t6-;;;/m1.../s1
InChIKeyLGAMWJUSQGJNDL-VMESQJNGSA-N
XLogP-0.97
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;dihydrate;hydrochloride 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

3-Carboxycephem
CID 67015154
3-carboxyceph-3-em S-oxide
CID 70470766
(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 162330905
(6S)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 54161959
(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 54323204
(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
CID 67449998
(6R)-4-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 67767736
(6R)-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 68851005
(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 69652219
(6R)-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 70041849
(6R)-4-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
CID 70387222
(6R)-4-amino-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 70387739

Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;dihydrate;hydrochloride?
The IUPAC name of (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;dihydrate;hydrochloride (CID 174274006) is (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;dihydrate;hydrochloride.
What is the SMILES notation for (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;dihydrate;hydrochloride?
The canonical SMILES for (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;dihydrate;hydrochloride is Cl.O.O.O=C(O)C1=CN2C(=O)C[C@H]2SC1.
What is the InChIKey of (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;dihydrate;hydrochloride?
The InChIKey is LGAMWJUSQGJNDL-VMESQJNGSA-N. The full InChI is InChI=1S/C7H7NO3S.ClH.2H2O/c9-5-1-6-8(5)2-4(3-12-6)7(10)11;;;/h2,6H,1,3H2,(H,10,11);1H;2*1H2/t6-;;;/m1.../s1.
What are the key properties of (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;dihydrate;hydrochloride?
(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;dihydrate;hydrochloride has a molecular weight of 257.69 g/mol, XLogP of -0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;dihydrate;hydrochloride is sourced from PubChem (CID 174274006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).