[(6S,7R)-7-[[2-amino-2-(1,2-thiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

C12H12N4O5S2 — CID 70570315

IUPAC[(6S,7R)-7-[[2-amino-2-(1,2-thiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
SMILESNC(C(=O)N[C@@H]1C(=O)N2C(OC(=O)O)=CCS[C@@H]12)c1ccsn1
InChIInChI=1S/C12H12N4O5S2/c13-7(5-1-4-23-15-5)9(17)14-8-10(18)16-6(21-12(19)20)2-3-22-11(8)16/h1-2,4,7-8,11H,3,13H2,(H,14,17)(H,19,20)/t7?,8-,11+/m1/s1
InChIKeyAXRQXACFHZONRZ-VOXUXLNDSA-N
MW356.39 g/mol
LogP0.08
Rot. Bonds4

About [(6S,7R)-7-[[2-amino-2-(1,2-thiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

[(6S,7R)-7-[[2-amino-2-(1,2-thiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (PubChem CID 70570315) has the molecular formula C12H12N4O5S2 and a molecular weight of 356.39 g/mol. Its IUPAC name is [(6S,7R)-7-[[2-amino-2-(1,2-thiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(6S,7R)-7-[[2-amino-2-(1,2-thiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
PubChem CID70570315
Molecular FormulaC12H12N4O5S2
Molecular Weight356.39 g/mol
Exact Mass356.02
IUPAC Name[(6S,7R)-7-[[2-amino-2-(1,2-thiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
SMILESNC(C(=O)N[C@@H]1C(=O)N2C(OC(=O)O)=CCS[C@@H]12)c1ccsn1
InChIInChI=1S/C12H12N4O5S2/c13-7(5-1-4-23-15-5)9(17)14-8-10(18)16-6(21-12(19)20)2-3-22-11(8)16/h1-2,4,7-8,11H,3,13H2,(H,14,17)(H,19,20)/t7?,8-,11+/m1/s1
InChIKeyAXRQXACFHZONRZ-VOXUXLNDSA-N
XLogP0.08
TPSA134.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(6S,7R)-7-[[2-amino-2-(1,2-thiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate with MolForge

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Related Compounds

(6S,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54042838
(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70504374
[(6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 70611163
(6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22818998
[(6S,7R)-7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 70495437
(7S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2729206
acetic acid;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70301659
(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride
CID 23623935
sodium;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173040685
(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
CID 5282501
2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide
CID 70504431
(6S,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796542

Frequently Asked Questions

What is the IUPAC name of [(6S,7R)-7-[[2-amino-2-(1,2-thiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
The IUPAC name of [(6S,7R)-7-[[2-amino-2-(1,2-thiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (CID 70570315) is [(6S,7R)-7-[[2-amino-2-(1,2-thiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.
What is the SMILES notation for [(6S,7R)-7-[[2-amino-2-(1,2-thiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
The canonical SMILES for [(6S,7R)-7-[[2-amino-2-(1,2-thiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is NC(C(=O)N[C@@H]1C(=O)N2C(OC(=O)O)=CCS[C@@H]12)c1ccsn1.
What is the InChIKey of [(6S,7R)-7-[[2-amino-2-(1,2-thiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
The InChIKey is AXRQXACFHZONRZ-VOXUXLNDSA-N. The full InChI is InChI=1S/C12H12N4O5S2/c13-7(5-1-4-23-15-5)9(17)14-8-10(18)16-6(21-12(19)20)2-3-22-11(8)16/h1-2,4,7-8,11H,3,13H2,(H,14,17)(H,19,20)/t7?,8-,11+/m1/s1.
What are the key properties of [(6S,7R)-7-[[2-amino-2-(1,2-thiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
[(6S,7R)-7-[[2-amino-2-(1,2-thiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate has a molecular weight of 356.39 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R)-7-[[2-amino-2-(1,2-thiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 70570315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).