ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate

C11H18N3O2S+ — CID 21256489

IUPACethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate
SMILESCCOC(=O)C[n+]1c(C)csc1N=CN(C)C
InChIInChI=1S/C11H18N3O2S/c1-5-16-10(15)6-14-9(2)7-17-11(14)12-8-13(3)4/h7-8H,5-6H2,1-4H3/q+1
InChIKeyMUMLOFCYSIVHHP-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.13
Rot. Bonds5

About ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate

ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate (PubChem CID 21256489) has the molecular formula C11H18N3O2S+ and a molecular weight of 256.35 g/mol. Its IUPAC name is ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate
PubChem CID21256489
Molecular FormulaC11H18N3O2S+
Molecular Weight256.35 g/mol
Exact Mass256.11
IUPAC Nameethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate
SMILESCCOC(=O)C[n+]1c(C)csc1N=CN(C)C
InChIInChI=1S/C11H18N3O2S/c1-5-16-10(15)6-14-9(2)7-17-11(14)12-8-13(3)4/h7-8H,5-6H2,1-4H3/q+1
InChIKeyMUMLOFCYSIVHHP-UHFFFAOYSA-N
XLogP1.13
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate (CID 21256489) is ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate is CCOC(=O)C[n+]1c(C)csc1N=CN(C)C.
What is the InChIKey of ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate?
The InChIKey is MUMLOFCYSIVHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N3O2S/c1-5-16-10(15)6-14-9(2)7-17-11(14)12-8-13(3)4/h7-8H,5-6H2,1-4H3/q+1.
What are the key properties of ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate?
ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate has a molecular weight of 256.35 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate is sourced from PubChem (CID 21256489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).