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

C28H32N6O7S2 — CID 172939566

IUPACO-benzylhydroxylamine;ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate;ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetate
SMILESCCOC(=O)/C(=N\OCc1ccccc1)c1csc(N)n1.CCOC(=O)C(=O)c1csc(N)n1.NOCc1ccccc1
InChIInChI=1S/C14H15N3O3S.C7H8N2O3S.C7H9NO/c1-2-19-13(18)12(11-9-21-14(15)16-11)17-20-8-10-6-4-3-5-7-10;1-2-12-6(11)5(10)4-3-13-7(8)9-4;8-9-6-7-4-2-1-3-5-7/h3-7,9H,2,8H2,1H3,(H2,15,16);3H,2H2,1H3,(H2,8,9);1-5H,6,8H2/b17-12-;;
InChIKeyTUIIUPXTPZYCMJ-GYMWKSPMSA-N
MW628.73 g/mol
LogP3.76
Rot. Bonds11

About 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

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 (PubChem CID 172939566) has the molecular formula C28H32N6O7S2 and a molecular weight of 628.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameO-benzylhydroxylamine;ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate;ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetate
PubChem CID172939566
Molecular FormulaC28H32N6O7S2
Molecular Weight628.73 g/mol
Exact Mass628.18
IUPAC NameO-benzylhydroxylamine;ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate;ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetate
SMILESCCOC(=O)/C(=N\OCc1ccccc1)c1csc(N)n1.CCOC(=O)C(=O)c1csc(N)n1.NOCc1ccccc1
InChIInChI=1S/C14H15N3O3S.C7H8N2O3S.C7H9NO/c1-2-19-13(18)12(11-9-21-14(15)16-11)17-20-8-10-6-4-3-5-7-10;1-2-12-6(11)5(10)4-3-13-7(8)9-4;8-9-6-7-4-2-1-3-5-7/h3-7,9H,2,8H2,1H3,(H2,15,16);3H,2H2,1H3,(H2,8,9);1-5H,6,8H2/b17-12-;;
InChIKeyTUIIUPXTPZYCMJ-GYMWKSPMSA-N
XLogP3.76
TPSA204.33 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate
CID 139807125
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate
CID 86742870
benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 139734063
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate
CID 139714453
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentoxyiminoacetate
CID 12766140
ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetate
CID 54555379
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 14865019
[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate
CID 139712776
CID 172938311
CID 172938311
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(azepan-1-yl)-2-oxoethoxy]iminoacetate
CID 21269047
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxycarbonyloxyiminoacetate
CID 86337585

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C(=N\OCc1ccccc1)c1csc(N)n1.CCOC(=O)C(=O)c1csc(N)n1.NOCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is TUIIUPXTPZYCMJ-GYMWKSPMSA-N. The full InChI is InChI=1S/C14H15N3O3S.C7H8N2O3S.C7H9NO/c1-2-19-13(18)12(11-9-21-14(15)16-11)17-20-8-10-6-4-3-5-7-10;1-2-12-6(11)5(10)4-3-13-7(8)9-4;8-9-6-7-4-2-1-3-5-7/h3-7,9H,2,8H2,1H3,(H2,15,16);3H,2H2,1H3,(H2,8,9);1-5H,6,8H2/b17-12-;;.
What are the key properties of 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?
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 has a molecular weight of 628.73 g/mol, XLogP of 3.76, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172939566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).