potassium (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C14H12KN5O5S2 — CID 71623606

IUPACpotassium (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cnc(N)s3)C2SC1.[K+]
InChIInChI=1S/C14H13N5O5S2.K/c1-2-5-4-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-3-16-14(15)26-6;/h2-3,8,12,24H,1,4H2,(H2,15,16)(H,17,20)(H,22,23);/q;+1/p-1/b18-7-;/t8-,12?;/m1./s1
InChIKeyHEPCRASRYNEEAL-XKTNXZJSSA-M
MW433.51 g/mol
LogP-4.50
Rot. Bonds5

About potassium (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

potassium (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 71623606) has the molecular formula C14H12KN5O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is potassium (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namepotassium (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID71623606
Molecular FormulaC14H12KN5O5S2
Molecular Weight433.51 g/mol
Exact Mass432.99
IUPAC Namepotassium (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cnc(N)s3)C2SC1.[K+]
InChIInChI=1S/C14H13N5O5S2.K/c1-2-5-4-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-3-16-14(15)26-6;/h2-3,8,12,24H,1,4H2,(H2,15,16)(H,17,20)(H,22,23);/q;+1/p-1/b18-7-;/t8-,12?;/m1./s1
InChIKeyHEPCRASRYNEEAL-XKTNXZJSSA-M
XLogP-4.50
TPSA161.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 5-4.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze potassium (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

potassium;7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methane
CID 172956086
potassium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron
CID 173073462
(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87506936
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131714458
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 88603400
potassium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrogen phosphate
CID 173491231
7-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 45358173
potassium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 87506869
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;azane;phosphoric acid
CID 173049396
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 58636537
phosphono (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 87286308
sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(thiadiazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139655265

Frequently Asked Questions

What is the IUPAC name of potassium (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of potassium (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 71623606) is potassium (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for potassium (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for potassium (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cnc(N)s3)C2SC1.[K+].
What is the InChIKey of potassium (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is HEPCRASRYNEEAL-XKTNXZJSSA-M. The full InChI is InChI=1S/C14H13N5O5S2.K/c1-2-5-4-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-3-16-14(15)26-6;/h2-3,8,12,24H,1,4H2,(H2,15,16)(H,17,20)(H,22,23);/q;+1/p-1/b18-7-;/t8-,12?;/m1./s1.
What are the key properties of potassium (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
potassium (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 433.51 g/mol, XLogP of -4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 71623606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).