(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

C18H20N2O8S2 — CID 88821512

IUPAC(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
SMILESCOC(=O)C=CC1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H12N2O5S.C7H8O3S/c1-18-6(14)3-2-5-4-19-10-7(12)9(15)13(10)8(5)11(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,7,10H,4,12H2,1H3,(H,16,17);2-5H,1H3,(H,8,9,10)/t7?,10-;/m0./s1
InChIKeyQXYDCYIHWFHERE-QPQWKYTISA-N
MW456.50 g/mol
LogP0.54
Rot. Bonds4

About (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

(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 (PubChem CID 88821512) has the molecular formula C18H20N2O8S2 and a molecular weight of 456.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88821512
Molecular FormulaC18H20N2O8S2
Molecular Weight456.50 g/mol
Exact Mass456.07
IUPAC Name(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
SMILESCOC(=O)C=CC1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H12N2O5S.C7H8O3S/c1-18-6(14)3-2-5-4-19-10-7(12)9(15)13(10)8(5)11(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,7,10H,4,12H2,1H3,(H,16,17);2-5H,1H3,(H,8,9,10)/t7?,10-;/m0./s1
InChIKeyQXYDCYIHWFHERE-QPQWKYTISA-N
XLogP0.54
TPSA164.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22800941
(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
(6R)-7-amino-3-(2-carboxyethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411452
(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
(7R)-7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90712212
potassium;(6R)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173241208
(6S,7R)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22884884
(6S)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22822964
(6S)-3-[(E)-3-acetyloxyprop-1-enyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67699056
(6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 7280830
(6R,7R)-7-amino-3-[2-(3,4-diacetyloxyphenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70368259
(6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67860062

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)C=CC1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (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?
The InChIKey is QXYDCYIHWFHERE-QPQWKYTISA-N. The full InChI is InChI=1S/C11H12N2O5S.C7H8O3S/c1-18-6(14)3-2-5-4-19-10-7(12)9(15)13(10)8(5)11(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,7,10H,4,12H2,1H3,(H,16,17);2-5H,1H3,(H,8,9,10)/t7?,10-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 456.50 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88821512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).