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

C13H18ClN3O3S — CID 88627821

IUPACethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chlorocyclohexyl)oxyiminoacetate
SMILESCCOC(=O)/C(=N\OC1CCCC(Cl)C1)c1csc(N)n1
InChIInChI=1S/C13H18ClN3O3S/c1-2-19-12(18)11(10-7-21-13(15)16-10)17-20-9-5-3-4-8(14)6-9/h7-9H,2-6H2,1H3,(H2,15,16)/b17-11-
InChIKeyPFABVUZNOCAGHJ-BOPFTXTBSA-N
MW331.83 g/mol
LogP2.56
Rot. Bonds5

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

ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chlorocyclohexyl)oxyiminoacetate (PubChem CID 88627821) has the molecular formula C13H18ClN3O3S and a molecular weight of 331.83 g/mol. Its IUPAC name is ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chlorocyclohexyl)oxyiminoacetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chlorocyclohexyl)oxyiminoacetate
PubChem CID88627821
Molecular FormulaC13H18ClN3O3S
Molecular Weight331.83 g/mol
Exact Mass331.08
IUPAC Nameethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chlorocyclohexyl)oxyiminoacetate
SMILESCCOC(=O)/C(=N\OC1CCCC(Cl)C1)c1csc(N)n1
InChIInChI=1S/C13H18ClN3O3S/c1-2-19-12(18)11(10-7-21-13(15)16-10)17-20-9-5-3-4-8(14)6-9/h7-9H,2-6H2,1H3,(H2,15,16)/b17-11-
InChIKeyPFABVUZNOCAGHJ-BOPFTXTBSA-N
XLogP2.56
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

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 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate
CID 54412970
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-(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 2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetate
CID 54555379
2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid
CID 54129320
[(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-methylpropan-2-yl)oxyimino]acetate
CID 14865019
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylcyclohexyl)oxyiminoacetic acid
CID 21248809
cyclopentyl 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 139881164

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chlorocyclohexyl)oxyiminoacetate?
The IUPAC name of ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chlorocyclohexyl)oxyiminoacetate (CID 88627821) is ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chlorocyclohexyl)oxyiminoacetate.
What is the SMILES notation for ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chlorocyclohexyl)oxyiminoacetate?
The canonical SMILES for ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chlorocyclohexyl)oxyiminoacetate is CCOC(=O)/C(=N\OC1CCCC(Cl)C1)c1csc(N)n1.
What is the InChIKey of ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chlorocyclohexyl)oxyiminoacetate?
The InChIKey is PFABVUZNOCAGHJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C13H18ClN3O3S/c1-2-19-12(18)11(10-7-21-13(15)16-10)17-20-9-5-3-4-8(14)6-9/h7-9H,2-6H2,1H3,(H2,15,16)/b17-11-.
What are the key properties of ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chlorocyclohexyl)oxyiminoacetate?
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chlorocyclohexyl)oxyiminoacetate has a molecular weight of 331.83 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chlorocyclohexyl)oxyiminoacetate is sourced from PubChem (CID 88627821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).