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

C17H20N2O8S2 — CID 88783843

IUPAC(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H12N2O5S.C7H8O3S/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)/t6?,9-;/m0./s1
InChIKeyFCITVMLDLLRANI-PNBBGPGFSA-N
MW444.49 g/mol
LogP0.37
Rot. Bonds4

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

(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid (PubChem CID 88783843) has the molecular formula C17H20N2O8S2 and a molecular weight of 444.49 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.

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
PubChem CID88783843
Molecular FormulaC17H20N2O8S2
Molecular Weight444.49 g/mol
Exact Mass444.07
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
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H12N2O5S.C7H8O3S/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)/t6?,9-;/m0./s1
InChIKeyFCITVMLDLLRANI-PNBBGPGFSA-N
XLogP0.37
TPSA164.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl acetate
CID 22184286
(6S)-7-amino-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54050680
(6R,7R)-7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70605941
(6S)-7-amino-3-(3-methoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 88821512
1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid
CID 22853304
benzhydryl (6R,7R)-7-amino-8-oxo-3-(pentoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid
CID 88788808
acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 22797202
(6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54383024
(6R)-7-amino-8-oxo-3-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425567
(6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70423604
4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88754397

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?
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 (CID 88783843) is (6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid.
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?
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 is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1.Cc1ccc(S(=O)(=O)O)cc1.
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?
The InChIKey is FCITVMLDLLRANI-PNBBGPGFSA-N. The full InChI is InChI=1S/C10H12N2O5S.C7H8O3S/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)/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?
(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid has a molecular weight of 444.49 g/mol, XLogP of 0.37, 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 is sourced from PubChem (CID 88783843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).