ethyl 3-ethyl-4-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-5-carboxylate

C12H19N3O2S — CID 87808217

IUPACethyl 3-ethyl-4-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=NN=C(C)C)n(CC)c1C
InChIInChI=1S/C12H19N3O2S/c1-6-15-9(5)10(11(16)17-7-2)18-12(15)14-13-8(3)4/h6-7H2,1-5H3
InChIKeyYTMIGOUHLJEWNZ-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.35
Rot. Bonds4

About ethyl 3-ethyl-4-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-5-carboxylate

ethyl 3-ethyl-4-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-5-carboxylate (PubChem CID 87808217) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 3-ethyl-4-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-4-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-5-carboxylate
PubChem CID87808217
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nameethyl 3-ethyl-4-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=NN=C(C)C)n(CC)c1C
InChIInChI=1S/C12H19N3O2S/c1-6-15-9(5)10(11(16)17-7-2)18-12(15)14-13-8(3)4/h6-7H2,1-5H3
InChIKeyYTMIGOUHLJEWNZ-UHFFFAOYSA-N
XLogP2.35
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'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 3-ethyl-4-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3-ethyl-4-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-5-carboxylate (CID 87808217) is ethyl 3-ethyl-4-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-4-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3-ethyl-4-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=NN=C(C)C)n(CC)c1C.
What is the InChIKey of ethyl 3-ethyl-4-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-5-carboxylate?
The InChIKey is YTMIGOUHLJEWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-6-15-9(5)10(11(16)17-7-2)18-12(15)14-13-8(3)4/h6-7H2,1-5H3.
What are the key properties of ethyl 3-ethyl-4-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-5-carboxylate?
ethyl 3-ethyl-4-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-5-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-4-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87808217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).