(6R)-3-(acetyloxymethyl)-4-(4-nitrophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-sulfonic acid

C22H20N4O10S2 — CID 88795168

IUPAC(6R)-3-(acetyloxymethyl)-4-(4-nitrophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-sulfonic acid
SMILESCC(=O)OCC1(S(=O)(=O)O)CN2C(=O)C(/N=C/c3ccc([N+](=O)[O-])cc3)[C@H]2SC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N4O10S2/c1-13(27)36-12-22(38(33,34)35)11-24-20(28)18(23-10-14-2-6-16(7-3-14)25(29)30)21(24)37-19(22)15-4-8-17(9-5-15)26(31)32/h2-10,18-19,21H,11-12H2,1H3,(H,33,34,35)/b23-10+/t18?,19?,21-,22?/m1/s1
InChIKeyYHOPPMWEZORRQG-DJZWROIUSA-N
MW564.55 g/mol
LogP2.14
Rot. Bonds8

About (6R)-3-(acetyloxymethyl)-4-(4-nitrophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-sulfonic acid

(6R)-3-(acetyloxymethyl)-4-(4-nitrophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-sulfonic acid (PubChem CID 88795168) has the molecular formula C22H20N4O10S2 and a molecular weight of 564.55 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-4-(4-nitrophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-sulfonic acid.

Molecular Properties

Compound Name(6R)-3-(acetyloxymethyl)-4-(4-nitrophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-sulfonic acid
PubChem CID88795168
Molecular FormulaC22H20N4O10S2
Molecular Weight564.55 g/mol
Exact Mass564.06
IUPAC Name(6R)-3-(acetyloxymethyl)-4-(4-nitrophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-sulfonic acid
SMILESCC(=O)OCC1(S(=O)(=O)O)CN2C(=O)C(/N=C/c3ccc([N+](=O)[O-])cc3)[C@H]2SC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N4O10S2/c1-13(27)36-12-22(38(33,34)35)11-24-20(28)18(23-10-14-2-6-16(7-3-14)25(29)30)21(24)37-19(22)15-4-8-17(9-5-15)26(31)32/h2-10,18-19,21H,11-12H2,1H3,(H,33,34,35)/b23-10+/t18?,19?,21-,22?/m1/s1
InChIKeyYHOPPMWEZORRQG-DJZWROIUSA-N
XLogP2.14
TPSA199.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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'}

Analyze (6R)-3-(acetyloxymethyl)-4-(4-nitrophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-sulfonic acid with MolForge

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Related Compounds

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
(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
[(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-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
(4-methoxyphenyl)methyl (6S,7R)-3-(4-methoxycarbonylphenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22788657
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
(4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70359388
(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
benzhydryl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-7-sulfamoyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54297926
(4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70632389
(4-nitrophenyl)methyl (5R,6R)-6-(dimethylaminomethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70542895
(4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 54330068

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-4-(4-nitrophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-sulfonic acid?
The IUPAC name of (6R)-3-(acetyloxymethyl)-4-(4-nitrophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-sulfonic acid (CID 88795168) is (6R)-3-(acetyloxymethyl)-4-(4-nitrophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-sulfonic acid.
What is the SMILES notation for (6R)-3-(acetyloxymethyl)-4-(4-nitrophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-sulfonic acid?
The canonical SMILES for (6R)-3-(acetyloxymethyl)-4-(4-nitrophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-sulfonic acid is CC(=O)OCC1(S(=O)(=O)O)CN2C(=O)C(/N=C/c3ccc([N+](=O)[O-])cc3)[C@H]2SC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (6R)-3-(acetyloxymethyl)-4-(4-nitrophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-sulfonic acid?
The InChIKey is YHOPPMWEZORRQG-DJZWROIUSA-N. The full InChI is InChI=1S/C22H20N4O10S2/c1-13(27)36-12-22(38(33,34)35)11-24-20(28)18(23-10-14-2-6-16(7-3-14)25(29)30)21(24)37-19(22)15-4-8-17(9-5-15)26(31)32/h2-10,18-19,21H,11-12H2,1H3,(H,33,34,35)/b23-10+/t18?,19?,21-,22?/m1/s1.
What are the key properties of (6R)-3-(acetyloxymethyl)-4-(4-nitrophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-sulfonic acid?
(6R)-3-(acetyloxymethyl)-4-(4-nitrophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-sulfonic acid has a molecular weight of 564.55 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(acetyloxymethyl)-4-(4-nitrophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-sulfonic acid is sourced from PubChem (CID 88795168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).