(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

C15H13N5O8S2 — CID 88607950

IUPAC(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
SMILESO=CNc1nc(/C(=N\OCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1
InChIInChI=1S/C15H13N5O8S2/c21-5-16-15-17-6(4-30-15)9(19-28-3-8(22)23)11(24)18-10-12(25)20-7(14(26)27)1-2-29-13(10)20/h1,4-5,10,13H,2-3H2,(H,18,24)(H,22,23)(H,26,27)(H,16,17,21)/b19-9+/t10?,13-/m1/s1
InChIKeyZMEZBWBWNZVEOP-BQTNOSBKSA-N
MW455.43 g/mol
LogP-1.11
Rot. Bonds9

About (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

(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 (PubChem CID 88607950) has the molecular formula C15H13N5O8S2 and a molecular weight of 455.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88607950
Molecular FormulaC15H13N5O8S2
Molecular Weight455.43 g/mol
Exact Mass455.02
IUPAC Name(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
SMILESO=CNc1nc(/C(=N\OCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1
InChIInChI=1S/C15H13N5O8S2/c21-5-16-15-17-6(4-30-15)9(19-28-3-8(22)23)11(24)18-10-12(25)20-7(14(26)27)1-2-29-13(10)20/h1,4-5,10,13H,2-3H2,(H,18,24)(H,22,23)(H,26,27)(H,16,17,21)/b19-9+/t10?,13-/m1/s1
InChIKeyZMEZBWBWNZVEOP-BQTNOSBKSA-N
XLogP-1.11
TPSA187.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(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
(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
(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
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
(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-[[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
(6S)-7-[[2-(3-aminopropoxyimino)-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 54118767
(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-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=CNc1nc(/C(=N\OCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1.
What is the InChIKey of (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?
The InChIKey is ZMEZBWBWNZVEOP-BQTNOSBKSA-N. The full InChI is InChI=1S/C15H13N5O8S2/c21-5-16-15-17-6(4-30-15)9(19-28-3-8(22)23)11(24)18-10-12(25)20-7(14(26)27)1-2-29-13(10)20/h1,4-5,10,13H,2-3H2,(H,18,24)(H,22,23)(H,26,27)(H,16,17,21)/b19-9+/t10?,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.43 g/mol, XLogP of -1.11, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88607950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).