5-imino-3-(methoxymethyl)-7-methyl-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C10H14N2O4S — CID 123784091

IUPAC5-imino-3-(methoxymethyl)-7-methyl-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES[H]/N=S1\CC(COC)=C(C(=O)O)N2C(=O)C(C)C21
InChIInChI=1S/C10H14N2O4S/c1-5-8(13)12-7(10(14)15)6(3-16-2)4-17(11)9(5)12/h5,9,11H,3-4H2,1-2H3,(H,14,15)
InChIKeyRTGRCCDEFKRQCT-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.17
Rot. Bonds3

About 5-imino-3-(methoxymethyl)-7-methyl-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

5-imino-3-(methoxymethyl)-7-methyl-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 123784091) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 5-imino-3-(methoxymethyl)-7-methyl-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name5-imino-3-(methoxymethyl)-7-methyl-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID123784091
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name5-imino-3-(methoxymethyl)-7-methyl-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES[H]/N=S1\CC(COC)=C(C(=O)O)N2C(=O)C(C)C21
InChIInChI=1S/C10H14N2O4S/c1-5-8(13)12-7(10(14)15)6(3-16-2)4-17(11)9(5)12/h5,9,11H,3-4H2,1-2H3,(H,14,15)
InChIKeyRTGRCCDEFKRQCT-UHFFFAOYSA-N
XLogP0.17
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-imino-3-(methoxymethyl)-7-methyl-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-Aminocephalosporanic acid
CID 441328
Cefacetrile
CID 91562
(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6604287
3-((Acetyloxy)methyl)-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CID 13729
3-Acetoxymethyl-7alpha-methoxy-3-cephem-4-carboxylic acid
CID 14052378
(6R)-3-(acetoxymethyl)-7-ammonio-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 7058093
Des-3,5-dichloro-4-pyridinone des-5-methyl-1,3,4-thiadiazole-2-thiol acetate Cefazedone
CID 14168081
(6R,7R)-7-Amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 9816277
sodium (6R,7Z)-3-(acetyloxymethyl)-7-hydroxyimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 44573493
(6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10900406
(6R,7R)-3-(acetyloxymethyl)-7-(butanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168087
7-ACA Impurity 4
CID 12764266

Frequently Asked Questions

What is the IUPAC name of 5-imino-3-(methoxymethyl)-7-methyl-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 5-imino-3-(methoxymethyl)-7-methyl-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 123784091) is 5-imino-3-(methoxymethyl)-7-methyl-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 5-imino-3-(methoxymethyl)-7-methyl-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 5-imino-3-(methoxymethyl)-7-methyl-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=S1\CC(COC)=C(C(=O)O)N2C(=O)C(C)C21.
What is the InChIKey of 5-imino-3-(methoxymethyl)-7-methyl-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is RTGRCCDEFKRQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-5-8(13)12-7(10(14)15)6(3-16-2)4-17(11)9(5)12/h5,9,11H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 5-imino-3-(methoxymethyl)-7-methyl-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
5-imino-3-(methoxymethyl)-7-methyl-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-3-(methoxymethyl)-7-methyl-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 123784091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).