(6R)-7-[[(2E)-2-(cyanomethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H12N6O6S2 — CID 88690270

IUPAC(6R)-7-[[(2E)-2-(cyanomethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN#CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(NC=O)n1
InChIInChI=1S/C15H12N6O6S2/c16-2-3-27-20-9(7-5-29-15(18-7)17-6-22)11(23)19-10-12(24)21-8(14(25)26)1-4-28-13(10)21/h1,5-6,10,13H,3-4H2,(H,19,23)(H,25,26)(H,17,18,22)/b20-9+/t10?,13-/m1/s1
InChIKeyLLFODJPPZRLZQP-XVPILCJGSA-N
MW436.43 g/mol
LogP-0.68
Rot. Bonds8

About (6R)-7-[[(2E)-2-(cyanomethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2E)-2-(cyanomethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88690270) has the molecular formula C15H12N6O6S2 and a molecular weight of 436.43 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(cyanomethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[(2E)-2-(cyanomethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88690270
Molecular FormulaC15H12N6O6S2
Molecular Weight436.43 g/mol
Exact Mass436.03
IUPAC Name(6R)-7-[[(2E)-2-(cyanomethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN#CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(NC=O)n1
InChIInChI=1S/C15H12N6O6S2/c16-2-3-27-20-9(7-5-29-15(18-7)17-6-22)11(23)19-10-12(24)21-8(14(25)26)1-4-28-13(10)21/h1,5-6,10,13H,3-4H2,(H,19,23)(H,25,26)(H,17,18,22)/b20-9+/t10?,13-/m1/s1
InChIKeyLLFODJPPZRLZQP-XVPILCJGSA-N
XLogP-0.68
TPSA174.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88607950
(6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88690485
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54526639
(6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88690632
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712353
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712466
benzhydryl (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88671657
(4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131712336
(6R,7R)-7-[[(2Z)-2-[2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172934879
(6R)-7-[[2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712327
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712321
(4-nitrophenyl)methyl (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54428279

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2E)-2-(cyanomethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[[(2E)-2-(cyanomethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88690270) is (6R)-7-[[(2E)-2-(cyanomethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-[[(2E)-2-(cyanomethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[[(2E)-2-(cyanomethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N#CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(NC=O)n1.
What is the InChIKey of (6R)-7-[[(2E)-2-(cyanomethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is LLFODJPPZRLZQP-XVPILCJGSA-N. The full InChI is InChI=1S/C15H12N6O6S2/c16-2-3-27-20-9(7-5-29-15(18-7)17-6-22)11(23)19-10-12(24)21-8(14(25)26)1-4-28-13(10)21/h1,5-6,10,13H,3-4H2,(H,19,23)(H,25,26)(H,17,18,22)/b20-9+/t10?,13-/m1/s1.
What are the key properties of (6R)-7-[[(2E)-2-(cyanomethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[[(2E)-2-(cyanomethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 436.43 g/mol, XLogP of -0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[(2E)-2-(cyanomethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88690270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).