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

C11H18BrN3O2S — CID 21256488

IUPACethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate bromide
SMILESCCOC(=O)C[n+]1c(C)csc1N=CN(C)C.[Br-]
InChIInChI=1S/C11H18N3O2S.BrH/c1-5-16-10(15)6-14-9(2)7-17-11(14)12-8-13(3)4;/h7-8H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyGASSVIIFFCCXBS-UHFFFAOYSA-M
MW336.26 g/mol
LogP-1.87
Rot. Bonds5

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

ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate bromide (PubChem CID 21256488) has the molecular formula C11H18BrN3O2S and a molecular weight of 336.26 g/mol. Its IUPAC name is ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate bromide.

Molecular Properties

Compound Nameethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate bromide
PubChem CID21256488
Molecular FormulaC11H18BrN3O2S
Molecular Weight336.26 g/mol
Exact Mass335.03
IUPAC Nameethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate bromide
SMILESCCOC(=O)C[n+]1c(C)csc1N=CN(C)C.[Br-]
InChIInChI=1S/C11H18N3O2S.BrH/c1-5-16-10(15)6-14-9(2)7-17-11(14)12-8-13(3)4;/h7-8H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyGASSVIIFFCCXBS-UHFFFAOYSA-M
XLogP-1.87
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 5-1.87
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 bromide?
The IUPAC name of ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate bromide (CID 21256488) is ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate bromide.
What is the SMILES notation for ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate bromide?
The canonical SMILES for ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate bromide is CCOC(=O)C[n+]1c(C)csc1N=CN(C)C.[Br-].
What is the InChIKey of ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate bromide?
The InChIKey is GASSVIIFFCCXBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N3O2S.BrH/c1-5-16-10(15)6-14-9(2)7-17-11(14)12-8-13(3)4;/h7-8H,5-6H2,1-4H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate bromide?
ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate bromide has a molecular weight of 336.26 g/mol, XLogP of -1.87, 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 bromide is sourced from PubChem (CID 21256488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).