2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl](15N)amino]acetic acid

C7H8N4O4S — CID 172922622

IUPAC2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl](15N)amino]acetic acid
SMILESNc1nc(/C(=N/O)C(=O)[15NH][13CH2][13C](=O)O)cs1
InChIInChI=1S/C7H8N4O4S/c8-7-10-3(2-16-7)5(11-15)6(14)9-1-4(12)13/h2,15H,1H2,(H2,8,10)(H,9,14)(H,12,13)/b11-5-/i1+1,4+1,9+1
InChIKeyJFHNSSMBYZTXNM-FSYUXKGCSA-N
MW247.21 g/mol
LogP-0.90
Rot. Bonds4

About 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl](15N)amino]acetic acid

2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl](15N)amino]acetic acid (PubChem CID 172922622) has the molecular formula C7H8N4O4S and a molecular weight of 247.21 g/mol. Its IUPAC name is 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl](15N)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl](15N)amino]acetic acid
PubChem CID172922622
Molecular FormulaC7H8N4O4S
Molecular Weight247.21 g/mol
Exact Mass247.03
IUPAC Name2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl](15N)amino]acetic acid
SMILESNc1nc(/C(=N/O)C(=O)[15NH][13CH2][13C](=O)O)cs1
InChIInChI=1S/C7H8N4O4S/c8-7-10-3(2-16-7)5(11-15)6(14)9-1-4(12)13/h2,15H,1H2,(H2,8,10)(H,9,14)(H,12,13)/b11-5-/i1+1,4+1,9+1
InChIKeyJFHNSSMBYZTXNM-FSYUXKGCSA-N
XLogP-0.90
TPSA137.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-(diethylamino)ethyl]-2-hydroxyiminoacetamide
CID 40690239
2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyimino-N-(3-morpholin-4-ylpropyl)acetamide
CID 71965716
2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyimino-N-(oxolan-2-ylmethyl)acetamide
CID 71965749
benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate
CID 139714453
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid
CID 168784586
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride
CID 85059142
(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88626265
(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88650775
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-(2-phenylethyl)acetamide
CID 54309029
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyimino-N-methylacetamide
CID 59874410
1-(2-amino-1,3-thiazol-4-yl)-1-(hydroxymethylimino)propan-2-one
CID 76732272
3-[(2-amino-1,3-thiazole-4-carbonyl)-ethylamino]propanoic acid
CID 62788466

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl](15N)amino]acetic acid?
The IUPAC name of 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl](15N)amino]acetic acid (CID 172922622) is 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl](15N)amino]acetic acid.
What is the SMILES notation for 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl](15N)amino]acetic acid?
The canonical SMILES for 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl](15N)amino]acetic acid is Nc1nc(/C(=N/O)C(=O)[15NH][13CH2][13C](=O)O)cs1.
What is the InChIKey of 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl](15N)amino]acetic acid?
The InChIKey is JFHNSSMBYZTXNM-FSYUXKGCSA-N. The full InChI is InChI=1S/C7H8N4O4S/c8-7-10-3(2-16-7)5(11-15)6(14)9-1-4(12)13/h2,15H,1H2,(H2,8,10)(H,9,14)(H,12,13)/b11-5-/i1+1,4+1,9+1.
What are the key properties of 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl](15N)amino]acetic acid?
2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl](15N)amino]acetic acid has a molecular weight of 247.21 g/mol, XLogP of -0.90, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl](15N)amino]acetic acid is sourced from PubChem (CID 172922622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).