potassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate

C9H10KN5O6S2 — CID 23680750

IUPACpotassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCO/N=C(\C(=O)N[C@H]1CN(S(=O)(=O)[O-])C1=O)c1csc(N)n1.[K+]
InChIInChI=1S/C9H11N5O6S2.K/c1-20-13-6(5-3-21-9(10)12-5)7(15)11-4-2-14(8(4)16)22(17,18)19;/h3-4H,2H2,1H3,(H2,10,12)(H,11,15)(H,17,18,19);/q;+1/p-1/b13-6-;/t4-;/m0./s1
InChIKeyHWHONETXZUJCIB-VWQSJHCDSA-M
MW387.44 g/mol
LogP-5.13
Rot. Bonds5

About potassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate

potassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate (PubChem CID 23680750) has the molecular formula C9H10KN5O6S2 and a molecular weight of 387.44 g/mol. Its IUPAC name is potassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namepotassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate
PubChem CID23680750
Molecular FormulaC9H10KN5O6S2
Molecular Weight387.44 g/mol
Exact Mass386.97
IUPAC Namepotassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCO/N=C(\C(=O)N[C@H]1CN(S(=O)(=O)[O-])C1=O)c1csc(N)n1.[K+]
InChIInChI=1S/C9H11N5O6S2.K/c1-20-13-6(5-3-21-9(10)12-5)7(15)11-4-2-14(8(4)16)22(17,18)19;/h3-4H,2H2,1H3,(H2,10,12)(H,11,15)(H,17,18,19);/q;+1/p-1/b13-6-;/t4-;/m0./s1
InChIKeyHWHONETXZUJCIB-VWQSJHCDSA-M
XLogP-5.13
TPSA167.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 5-5.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[1-(methylsulfonylcarbamothioyl)-2-oxoazetidin-3-yl]acetamide
CID 23322455
potassium;2-[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidin-1-yl]oxyacetic acid;hydride
CID 173373425
3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 54424086
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]acetamide
CID 139656936
(2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxycarbonyl-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
CID 14201993
(2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
CID 14973525
(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-(1-carboxyethyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
CID 88527143
sodium 3-[(Z)-2-[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]phenyl]ethenyl]-2-oxoazetidine-1-sulfonate
CID 88703971
sodium 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate
CID 173396218
(3S)-1-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-N-sulfamoylazetidine-3-carboxamide
CID 88780329
N-[[(3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-carbonyl]sulfamoyl]-2-oxo-3-(propan-2-ylideneamino)imidazolidine-1-carboxamide
CID 88661464
2-acetyl-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 88627608

Frequently Asked Questions

What is the IUPAC name of potassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate?
The IUPAC name of potassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate (CID 23680750) is potassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate.
What is the SMILES notation for potassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate?
The canonical SMILES for potassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate is CO/N=C(\C(=O)N[C@H]1CN(S(=O)(=O)[O-])C1=O)c1csc(N)n1.[K+].
What is the InChIKey of potassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate?
The InChIKey is HWHONETXZUJCIB-VWQSJHCDSA-M. The full InChI is InChI=1S/C9H11N5O6S2.K/c1-20-13-6(5-3-21-9(10)12-5)7(15)11-4-2-14(8(4)16)22(17,18)19;/h3-4H,2H2,1H3,(H2,10,12)(H,11,15)(H,17,18,19);/q;+1/p-1/b13-6-;/t4-;/m0./s1.
What are the key properties of potassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate?
potassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 387.44 g/mol, XLogP of -5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 23680750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).