benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate

C12H11N3O3S — CID 139714453

IUPACbenzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate
SMILESNc1nc(C(=NO)C(=O)OCc2ccccc2)cs1
InChIInChI=1S/C12H11N3O3S/c13-12-14-9(7-19-12)10(15-17)11(16)18-6-8-4-2-1-3-5-8/h1-5,7,17H,6H2,(H2,13,14)
InChIKeyOFGQRYDCMGMZLN-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.65
Rot. Bonds4

About benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate

benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate (PubChem CID 139714453) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate.

Molecular Properties

Compound Namebenzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate
PubChem CID139714453
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Namebenzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate
SMILESNc1nc(C(=NO)C(=O)OCc2ccccc2)cs1
InChIInChI=1S/C12H11N3O3S/c13-12-14-9(7-19-12)10(15-17)11(16)18-6-8-4-2-1-3-5-8/h1-5,7,17H,6H2,(H2,13,14)
InChIKeyOFGQRYDCMGMZLN-UHFFFAOYSA-N
XLogP1.65
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
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

benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate
CID 139807125
benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 139734063
O-benzylhydroxylamine;ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate;ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetate
CID 172939566
2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl](15N)amino]acetic acid
CID 172922622
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-(2-phenylethyl)acetamide
CID 54309029
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid
CID 10117176
ethyl (2Z)-2-hydroxyimino-2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 12961159
benzyl 2-chloro-2-hydroxyiminoacetate
CID 6823766
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene
CID 174852867
benzyl 2-iodo-1,3-thiazole-4-carboxylate
CID 167095055
1-(2-amino-1,3-thiazol-4-yl)-1-(hydroxymethylimino)propan-2-one
CID 76732272
1-(2-amino-1,3-thiazol-4-yl)-1-methoxyiminopropan-2-one
CID 74007850

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate?
The IUPAC name of benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate (CID 139714453) is benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate.
What is the SMILES notation for benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate?
The canonical SMILES for benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate is Nc1nc(C(=NO)C(=O)OCc2ccccc2)cs1.
What is the InChIKey of benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate?
The InChIKey is OFGQRYDCMGMZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c13-12-14-9(7-19-12)10(15-17)11(16)18-6-8-4-2-1-3-5-8/h1-5,7,17H,6H2,(H2,13,14).
What are the key properties of benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate?
benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate has a molecular weight of 277.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate is sourced from PubChem (CID 139714453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).