(4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid

C23H26N2O7S2 — CID 22790809

IUPAC(4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid
SMILESC=C1CS[C@H]2C(N)C(=O)N2C1C(=O)OCc1ccc(OC)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H18N2O4S.C7H8O3S/c1-9-8-23-15-12(17)14(19)18(15)13(9)16(20)22-7-10-3-5-11(21-2)6-4-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,12-13,15H,1,7-8,17H2,2H3;2-5H,1H3,(H,8,9,10)/t12?,13?,15-;/m0./s1
InChIKeyRJHVZQMCMZSWEQ-ALFLHYLISA-N
MW506.60 g/mol
LogP2.15
Rot. Bonds5

About (4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid

(4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 22790809) has the molecular formula C23H26N2O7S2 and a molecular weight of 506.60 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid
PubChem CID22790809
Molecular FormulaC23H26N2O7S2
Molecular Weight506.60 g/mol
Exact Mass506.12
IUPAC Name(4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid
SMILESC=C1CS[C@H]2C(N)C(=O)N2C1C(=O)OCc1ccc(OC)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H18N2O4S.C7H8O3S/c1-9-8-23-15-12(17)14(19)18(15)13(9)16(20)22-7-10-3-5-11(21-2)6-4-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,12-13,15H,1,7-8,17H2,2H3;2-5H,1H3,(H,8,9,10)/t12?,13?,15-;/m0./s1
InChIKeyRJHVZQMCMZSWEQ-ALFLHYLISA-N
XLogP2.15
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of (4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid (CID 22790809) is (4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for (4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for (4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid is C=C1CS[C@H]2C(N)C(=O)N2C1C(=O)OCc1ccc(OC)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid?
The InChIKey is RJHVZQMCMZSWEQ-ALFLHYLISA-N. The full InChI is InChI=1S/C16H18N2O4S.C7H8O3S/c1-9-8-23-15-12(17)14(19)18(15)13(9)16(20)22-7-10-3-5-11(21-2)6-4-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,12-13,15H,1,7-8,17H2,2H3;2-5H,1H3,(H,8,9,10)/t12?,13?,15-;/m0./s1.
What are the key properties of (4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid?
(4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 506.60 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 22790809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).