ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate

C13H17N3O4S — CID 54412970

IUPACethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate
SMILESCCOC(=O)C(=NOC1CCC(=O)CC1)c1csc(N)n1
InChIInChI=1S/C13H17N3O4S/c1-2-19-12(18)11(10-7-21-13(14)15-10)16-20-9-5-3-8(17)4-6-9/h7,9H,2-6H2,1H3,(H2,14,15)
InChIKeyVVKUACSHKQHOHK-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.52
Rot. Bonds5

About ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate

ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate (PubChem CID 54412970) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate
PubChem CID54412970
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Nameethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate
SMILESCCOC(=O)C(=NOC1CCC(=O)CC1)c1csc(N)n1
InChIInChI=1S/C13H17N3O4S/c1-2-19-12(18)11(10-7-21-13(14)15-10)16-20-9-5-3-8(17)4-6-9/h7,9H,2-6H2,1H3,(H2,14,15)
InChIKeyVVKUACSHKQHOHK-UHFFFAOYSA-N
XLogP1.52
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate
CID 21248947
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclohexyloxyiminoacetate
CID 19853740
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chlorocyclohexyl)oxyiminoacetate
CID 88627821
ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetate
CID 54184556
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetate
CID 86742632
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxycyclohexyl)oxyiminoacetate
CID 88627014
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-pentoxyiminoacetate
CID 12766140
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
2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid
CID 54129320
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylcyclohexyl)oxyiminoacetic acid
CID 21248809

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate?
The IUPAC name of ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate (CID 54412970) is ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate.
What is the SMILES notation for ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate?
The canonical SMILES for ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate is CCOC(=O)C(=NOC1CCC(=O)CC1)c1csc(N)n1.
What is the InChIKey of ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate?
The InChIKey is VVKUACSHKQHOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-2-19-12(18)11(10-7-21-13(14)15-10)16-20-9-5-3-8(17)4-6-9/h7,9H,2-6H2,1H3,(H2,14,15).
What are the key properties of ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate?
ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate has a molecular weight of 311.36 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate is sourced from PubChem (CID 54412970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).