ethyl 2-[(dimethylamino)methylamino]-4,5-dimethyl-1,3-thiazol-3-ium-3-carboxylate

C11H20N3O2S+ — CID 59153405

IUPACethyl 2-[(dimethylamino)methylamino]-4,5-dimethyl-1,3-thiazol-3-ium-3-carboxylate
SMILESCCOC(=O)[n+]1c(NCN(C)C)sc(C)c1C
InChIInChI=1S/C11H19N3O2S/c1-6-16-11(15)14-8(2)9(3)17-10(14)12-7-13(4)5/h6-7H2,1-5H3/p+1
InChIKeyPBEUFPBXVXKTJJ-UHFFFAOYSA-O
MW258.37 g/mol
LogP1.59
Rot. Bonds4

About ethyl 2-[(dimethylamino)methylamino]-4,5-dimethyl-1,3-thiazol-3-ium-3-carboxylate

ethyl 2-[(dimethylamino)methylamino]-4,5-dimethyl-1,3-thiazol-3-ium-3-carboxylate (PubChem CID 59153405) has the molecular formula C11H20N3O2S+ and a molecular weight of 258.37 g/mol. Its IUPAC name is ethyl 2-[(dimethylamino)methylamino]-4,5-dimethyl-1,3-thiazol-3-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(dimethylamino)methylamino]-4,5-dimethyl-1,3-thiazol-3-ium-3-carboxylate
PubChem CID59153405
Molecular FormulaC11H20N3O2S+
Molecular Weight258.37 g/mol
Exact Mass258.13
IUPAC Nameethyl 2-[(dimethylamino)methylamino]-4,5-dimethyl-1,3-thiazol-3-ium-3-carboxylate
SMILESCCOC(=O)[n+]1c(NCN(C)C)sc(C)c1C
InChIInChI=1S/C11H19N3O2S/c1-6-16-11(15)14-8(2)9(3)17-10(14)12-7-13(4)5/h6-7H2,1-5H3/p+1
InChIKeyPBEUFPBXVXKTJJ-UHFFFAOYSA-O
XLogP1.59
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(dimethylamino)methylamino]-4,5-dimethyl-1,3-thiazol-3-ium-3-carboxylate?
The IUPAC name of ethyl 2-[(dimethylamino)methylamino]-4,5-dimethyl-1,3-thiazol-3-ium-3-carboxylate (CID 59153405) is ethyl 2-[(dimethylamino)methylamino]-4,5-dimethyl-1,3-thiazol-3-ium-3-carboxylate.
What is the SMILES notation for ethyl 2-[(dimethylamino)methylamino]-4,5-dimethyl-1,3-thiazol-3-ium-3-carboxylate?
The canonical SMILES for ethyl 2-[(dimethylamino)methylamino]-4,5-dimethyl-1,3-thiazol-3-ium-3-carboxylate is CCOC(=O)[n+]1c(NCN(C)C)sc(C)c1C.
What is the InChIKey of ethyl 2-[(dimethylamino)methylamino]-4,5-dimethyl-1,3-thiazol-3-ium-3-carboxylate?
The InChIKey is PBEUFPBXVXKTJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19N3O2S/c1-6-16-11(15)14-8(2)9(3)17-10(14)12-7-13(4)5/h6-7H2,1-5H3/p+1.
What are the key properties of ethyl 2-[(dimethylamino)methylamino]-4,5-dimethyl-1,3-thiazol-3-ium-3-carboxylate?
ethyl 2-[(dimethylamino)methylamino]-4,5-dimethyl-1,3-thiazol-3-ium-3-carboxylate has a molecular weight of 258.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(dimethylamino)methylamino]-4,5-dimethyl-1,3-thiazol-3-ium-3-carboxylate is sourced from PubChem (CID 59153405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).