(6S,7R)-7-amino-3-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H14N4O5S — CID 88820071

IUPAC(6S,7R)-7-amino-3-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCNC(=O)C(=NOC)C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1
InChIInChI=1S/C11H14N4O5S/c1-13-8(16)6(14-20-2)4-3-21-10-5(12)9(17)15(10)7(4)11(18)19/h5,10H,3,12H2,1-2H3,(H,13,16)(H,18,19)/t5-,10+/m1/s1
InChIKeyNDYMJWWWNPJZSD-FWOIEVBISA-N
MW314.32 g/mol
LogP-1.68
Rot. Bonds4

About (6S,7R)-7-amino-3-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-amino-3-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88820071) has the molecular formula C11H14N4O5S and a molecular weight of 314.32 g/mol. Its IUPAC name is (6S,7R)-7-amino-3-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-7-amino-3-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88820071
Molecular FormulaC11H14N4O5S
Molecular Weight314.32 g/mol
Exact Mass314.07
IUPAC Name(6S,7R)-7-amino-3-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCNC(=O)C(=NOC)C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1
InChIInChI=1S/C11H14N4O5S/c1-13-8(16)6(14-20-2)4-3-21-10-5(12)9(17)15(10)7(4)11(18)19/h5,10H,3,12H2,1-2H3,(H,13,16)(H,18,19)/t5-,10+/m1/s1
InChIKeyNDYMJWWWNPJZSD-FWOIEVBISA-N
XLogP-1.68
TPSA134.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S,7R)-7-amino-3-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S,7R)-7-amino-3-(C-carboxy-N-methoxycarbonimidoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88819629
(6R,7R)-7-amino-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70356598
(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673
7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12878820
(6R,7R)-7-amino-3-[(Z)-N-(2-amino-2-oxoethoxy)-C-methylcarbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820663
(6S,7S)-7-amino-3-(C-carboxy-N-methoxycarbonimidoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820410
(6S)-7-amino-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70636673
(6R,7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6998927
(6S,7R)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70426021
(6S)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 66916155
(6S,7S)-7-amino-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88769463
(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,7R)-7-amino-3-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-7-amino-3-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88820071) is (6S,7R)-7-amino-3-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-7-amino-3-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-7-amino-3-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CNC(=O)C(=NOC)C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1.
What is the InChIKey of (6S,7R)-7-amino-3-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is NDYMJWWWNPJZSD-FWOIEVBISA-N. The full InChI is InChI=1S/C11H14N4O5S/c1-13-8(16)6(14-20-2)4-3-21-10-5(12)9(17)15(10)7(4)11(18)19/h5,10H,3,12H2,1-2H3,(H,13,16)(H,18,19)/t5-,10+/m1/s1.
What are the key properties of (6S,7R)-7-amino-3-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-7-amino-3-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 314.32 g/mol, XLogP of -1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-amino-3-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88820071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).