ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate

C14H13Cl2N3O3S — CID 86742870

IUPACethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate
SMILESCCOC(=O)/C(=N/OCc1c(Cl)cccc1Cl)c1csc(N)n1
InChIInChI=1S/C14H13Cl2N3O3S/c1-2-21-13(20)12(11-7-23-14(17)18-11)19-22-6-8-9(15)4-3-5-10(8)16/h3-5,7H,2,6H2,1H3,(H2,17,18)/b19-12+
InChIKeyICTBBPJNUXMIFA-XDHOZWIPSA-N
MW374.25 g/mol
LogP3.52
Rot. Bonds6

About ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate

ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate (PubChem CID 86742870) has the molecular formula C14H13Cl2N3O3S and a molecular weight of 374.25 g/mol. Its IUPAC name is ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate
PubChem CID86742870
Molecular FormulaC14H13Cl2N3O3S
Molecular Weight374.25 g/mol
Exact Mass373.01
IUPAC Nameethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate
SMILESCCOC(=O)/C(=N/OCc1c(Cl)cccc1Cl)c1csc(N)n1
InChIInChI=1S/C14H13Cl2N3O3S/c1-2-21-13(20)12(11-7-23-14(17)18-11)19-22-6-8-9(15)4-3-5-10(8)16/h3-5,7H,2,6H2,1H3,(H2,17,18)/b19-12+
InChIKeyICTBBPJNUXMIFA-XDHOZWIPSA-N
XLogP3.52
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
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
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
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
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate
CID 21248947
tert-butyl 4-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxymethyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
CID 14276365
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclohexyloxyiminoacetate
CID 19853740
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyimino-N-methylacetamide
CID 59874410

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate?
The IUPAC name of ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate (CID 86742870) is ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate.
What is the SMILES notation for ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate?
The canonical SMILES for ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate is CCOC(=O)/C(=N/OCc1c(Cl)cccc1Cl)c1csc(N)n1.
What is the InChIKey of ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate?
The InChIKey is ICTBBPJNUXMIFA-XDHOZWIPSA-N. The full InChI is InChI=1S/C14H13Cl2N3O3S/c1-2-21-13(20)12(11-7-23-14(17)18-11)19-22-6-8-9(15)4-3-5-10(8)16/h3-5,7H,2,6H2,1H3,(H2,17,18)/b19-12+.
What are the key properties of ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate?
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate has a molecular weight of 374.25 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate is sourced from PubChem (CID 86742870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).