ethyl (2S,3Z)-3-[(2,5-dimethyl-1,3-thiazol-4-yl)methylhydrazinylidene]-2-methylpropanoate

C12H19N3O2S — CID 172950866

IUPACethyl (2S,3Z)-3-[(2,5-dimethyl-1,3-thiazol-4-yl)methylhydrazinylidene]-2-methylpropanoate
SMILESCCOC(=O)[C@@H](C)/C=N\NCc1nc(C)sc1C
InChIInChI=1S/C12H19N3O2S/c1-5-17-12(16)8(2)6-13-14-7-11-9(3)18-10(4)15-11/h6,8,14H,5,7H2,1-4H3/b13-6-/t8-/m0/s1
InChIKeyASQBVHSIGHLWCN-BYODANBRSA-N
MW269.37 g/mol
LogP2.03
Rot. Bonds6

About ethyl (2S,3Z)-3-[(2,5-dimethyl-1,3-thiazol-4-yl)methylhydrazinylidene]-2-methylpropanoate

ethyl (2S,3Z)-3-[(2,5-dimethyl-1,3-thiazol-4-yl)methylhydrazinylidene]-2-methylpropanoate (PubChem CID 172950866) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl (2S,3Z)-3-[(2,5-dimethyl-1,3-thiazol-4-yl)methylhydrazinylidene]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3Z)-3-[(2,5-dimethyl-1,3-thiazol-4-yl)methylhydrazinylidene]-2-methylpropanoate
PubChem CID172950866
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nameethyl (2S,3Z)-3-[(2,5-dimethyl-1,3-thiazol-4-yl)methylhydrazinylidene]-2-methylpropanoate
SMILESCCOC(=O)[C@@H](C)/C=N\NCc1nc(C)sc1C
InChIInChI=1S/C12H19N3O2S/c1-5-17-12(16)8(2)6-13-14-7-11-9(3)18-10(4)15-11/h6,8,14H,5,7H2,1-4H3/b13-6-/t8-/m0/s1
InChIKeyASQBVHSIGHLWCN-BYODANBRSA-N
XLogP2.03
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3Z)-3-[(2,5-dimethyl-1,3-thiazol-4-yl)methylhydrazinylidene]-2-methylpropanoate?
The IUPAC name of ethyl (2S,3Z)-3-[(2,5-dimethyl-1,3-thiazol-4-yl)methylhydrazinylidene]-2-methylpropanoate (CID 172950866) is ethyl (2S,3Z)-3-[(2,5-dimethyl-1,3-thiazol-4-yl)methylhydrazinylidene]-2-methylpropanoate.
What is the SMILES notation for ethyl (2S,3Z)-3-[(2,5-dimethyl-1,3-thiazol-4-yl)methylhydrazinylidene]-2-methylpropanoate?
The canonical SMILES for ethyl (2S,3Z)-3-[(2,5-dimethyl-1,3-thiazol-4-yl)methylhydrazinylidene]-2-methylpropanoate is CCOC(=O)[C@@H](C)/C=N\NCc1nc(C)sc1C.
What is the InChIKey of ethyl (2S,3Z)-3-[(2,5-dimethyl-1,3-thiazol-4-yl)methylhydrazinylidene]-2-methylpropanoate?
The InChIKey is ASQBVHSIGHLWCN-BYODANBRSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-5-17-12(16)8(2)6-13-14-7-11-9(3)18-10(4)15-11/h6,8,14H,5,7H2,1-4H3/b13-6-/t8-/m0/s1.
What are the key properties of ethyl (2S,3Z)-3-[(2,5-dimethyl-1,3-thiazol-4-yl)methylhydrazinylidene]-2-methylpropanoate?
ethyl (2S,3Z)-3-[(2,5-dimethyl-1,3-thiazol-4-yl)methylhydrazinylidene]-2-methylpropanoate has a molecular weight of 269.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3Z)-3-[(2,5-dimethyl-1,3-thiazol-4-yl)methylhydrazinylidene]-2-methylpropanoate is sourced from PubChem (CID 172950866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).