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

C27H30N4O10S2 — CID 88754397

IUPAC4-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
SMILESCC(=O)OCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](/N=C/N(C)C)[C@H]2SC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H22N4O7S.C7H8O3S/c1-12(25)30-9-14-10-32-19-16(21-11-22(2)3)18(26)23(19)17(14)20(27)31-8-13-4-6-15(7-5-13)24(28)29;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,11,16,19H,8-10H2,1-3H3;2-5H,1H3,(H,8,9,10)/b21-11+;/t16-,19-;/m1./s1
InChIKeyFMZPUZXZYWVAKU-CGUBTARRSA-N
MW634.69 g/mol
LogP2.57
Rot. Bonds9

About 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

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 (PubChem CID 88754397) has the molecular formula C27H30N4O10S2 and a molecular weight of 634.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID88754397
Molecular FormulaC27H30N4O10S2
Molecular Weight634.69 g/mol
Exact Mass634.14
IUPAC Name4-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
SMILESCC(=O)OCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](/N=C/N(C)C)[C@H]2SC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H22N4O7S.C7H8O3S/c1-12(25)30-9-14-10-32-19-16(21-11-22(2)3)18(26)23(19)17(14)20(27)31-8-13-4-6-15(7-5-13)24(28)29;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,11,16,19H,8-10H2,1-3H3;2-5H,1H3,(H,8,9,10)/b21-11+;/t16-,19-;/m1./s1
InChIKeyFMZPUZXZYWVAKU-CGUBTARRSA-N
XLogP2.57
TPSA186.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13038744
(6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22789591
(6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22820417
tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14193237
(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
(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
[(6S)-2-(4-nitrophenoxy)sulfonyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 22798310
(4-nitrophenyl)methyl (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54381340
2,2,2-trichloroethyl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70634580
(4-methoxyphenyl)methyl (6S,7S)-3-(4-cyanophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22788666
bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 22789276
(4-methoxyphenyl)methyl (6R,7R)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70578525

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](/N=C/N(C)C)[C@H]2SC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is FMZPUZXZYWVAKU-CGUBTARRSA-N. The full InChI is InChI=1S/C20H22N4O7S.C7H8O3S/c1-12(25)30-9-14-10-32-19-16(21-11-22(2)3)18(26)23(19)17(14)20(27)31-8-13-4-6-15(7-5-13)24(28)29;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,11,16,19H,8-10H2,1-3H3;2-5H,1H3,(H,8,9,10)/b21-11+;/t16-,19-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 634.69 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88754397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).