ethyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate;oxalic acid

C12H18N2O6S — CID 166597361

IUPACethyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate;oxalic acid
SMILESCCOC(=O)c1nc(CN(C)C)sc1C.O=C(O)C(=O)O
InChIInChI=1S/C10H16N2O2S.C2H2O4/c1-5-14-10(13)9-7(2)15-8(11-9)6-12(3)4;3-1(4)2(5)6/h5-6H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyJZIUIYMCCBJGGY-UHFFFAOYSA-N
MW318.35 g/mol
LogP0.85
Rot. Bonds4

About ethyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate;oxalic acid

ethyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate;oxalic acid (PubChem CID 166597361) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is ethyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate;oxalic acid
PubChem CID166597361
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC Nameethyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate;oxalic acid
SMILESCCOC(=O)c1nc(CN(C)C)sc1C.O=C(O)C(=O)O
InChIInChI=1S/C10H16N2O2S.C2H2O4/c1-5-14-10(13)9-7(2)15-8(11-9)6-12(3)4;3-1(4)2(5)6/h5-6H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyJZIUIYMCCBJGGY-UHFFFAOYSA-N
XLogP0.85
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422814
ethyl 5-methyl-2-propyl-1,3-thiazole-4-carboxylate
CID 116526179
ethyl 2-(2-aminoethyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527168
ethyl 2-(2-aminobutyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527183
ethyl 2-chloro-5-methyl-1,3-thiazole-4-carboxylate
CID 53302340
ethane;ethyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
CID 145143337
ethyl 2-(3-aminopentan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527160
2-[(dimethylamino)methyl]-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 70211359
ethyl 5-methyl-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylate
CID 116527186
ethyl 5-methyl-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 116526729
ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348151
ethyl 5-methyl-2-(N,3,5-trimethylanilino)-1,3-thiazole-4-carboxylate
CID 116526687

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate;oxalic acid?
The IUPAC name of ethyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate;oxalic acid (CID 166597361) is ethyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate;oxalic acid?
The canonical SMILES for ethyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate;oxalic acid is CCOC(=O)c1nc(CN(C)C)sc1C.O=C(O)C(=O)O.
What is the InChIKey of ethyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate;oxalic acid?
The InChIKey is JZIUIYMCCBJGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S.C2H2O4/c1-5-14-10(13)9-7(2)15-8(11-9)6-12(3)4;3-1(4)2(5)6/h5-6H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of ethyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate;oxalic acid?
ethyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate;oxalic acid has a molecular weight of 318.35 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate;oxalic acid is sourced from PubChem (CID 166597361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).