(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate

About (6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate

(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate (PubChem CID 173424976) has the molecular formula C17H24N2O10S2 and a molecular weight of 480.52 g/mol. Its IUPAC name is (6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate.

Molecular Properties

Compound Name	(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate
PubChem CID	173424976
Molecular Formula	C17H24N2O10S2
Molecular Weight	480.52 g/mol
Exact Mass	480.09
IUPAC Name	(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate
SMILES	CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1.Cc1ccc(S(=O)(=O)O)cc1.O.O
InChI	InChI=1S/C10H12N2O5S.C7H8O3S.2H2O/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16;1-6-2-4-7(5-3-6)11(8,9)10;;/h6,9H,2-3,11H2,1H3,(H,15,16);2-5H,1H3,(H,8,9,10);2*1H2/t6?,9-;;;/m0.../s1
InChIKey	IODXIRUGYAELCE-WKQANQBUSA-N
XLogP	-1.28
TPSA	227.30 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate?

The IUPAC name of (6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate (CID 173424976) is (6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate.

What is the SMILES notation for (6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate?

The canonical SMILES for (6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1.Cc1ccc(S(=O)(=O)O)cc1.O.O.

What is the InChIKey of (6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate?

The InChIKey is IODXIRUGYAELCE-WKQANQBUSA-N. The full InChI is InChI=1S/C10H12N2O5S.C7H8O3S.2H2O/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16;1-6-2-4-7(5-3-6)11(8,9)10;;/h6,9H,2-3,11H2,1H3,(H,15,16);2-5H,1H3,(H,8,9,10);2*1H2/t6?,9-;;;/m0.../s1.

What are the key properties of (6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate?

(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate has a molecular weight of 480.52 g/mol, XLogP of -1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate is sourced from PubChem (CID 173424976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).