ethyl 4-[2-(methylamino)ethylamino]-2-(4-methylphenyl)-1,3-thiazole-5-carboxylate

C16H21N3O2S — CID 71609835

IUPACethyl 4-[2-(methylamino)ethylamino]-2-(4-methylphenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(C)cc2)nc1NCCNC
InChIInChI=1S/C16H21N3O2S/c1-4-21-16(20)13-14(18-10-9-17-3)19-15(22-13)12-7-5-11(2)6-8-12/h5-8,17-18H,4,9-10H2,1-3H3
InChIKeyWRTHLFGZMSTFER-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.93
Rot. Bonds7

About ethyl 4-[2-(methylamino)ethylamino]-2-(4-methylphenyl)-1,3-thiazole-5-carboxylate

ethyl 4-[2-(methylamino)ethylamino]-2-(4-methylphenyl)-1,3-thiazole-5-carboxylate (PubChem CID 71609835) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is ethyl 4-[2-(methylamino)ethylamino]-2-(4-methylphenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(methylamino)ethylamino]-2-(4-methylphenyl)-1,3-thiazole-5-carboxylate
PubChem CID71609835
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nameethyl 4-[2-(methylamino)ethylamino]-2-(4-methylphenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(C)cc2)nc1NCCNC
InChIInChI=1S/C16H21N3O2S/c1-4-21-16(20)13-14(18-10-9-17-3)19-15(22-13)12-7-5-11(2)6-8-12/h5-8,17-18H,4,9-10H2,1-3H3
InChIKeyWRTHLFGZMSTFER-UHFFFAOYSA-N
XLogP2.93
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(4-methoxyphenyl)-1,3-thiazole-4,5-dicarboxylate
CID 149293605
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905
ethyl 2-[4-(aminomethyl)phenyl]-4-(phenylcarbamoylamino)-1,3-thiazole-5-carboxylate
CID 174920520
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
ethyl 4-(4-bromophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 131954915
ethyl 4-amino-2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate;hydrochloride
CID 71610364
ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate
CID 23563115
ethyl 4-methyl-2-[3-methyl-5-(4-methylphenyl)thiophen-2-yl]-1,3-thiazole-5-carboxylate
CID 66645098
ethyl 5-acetyl-2-(4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136701775
ethyl 2-methyl-4-(methylamino)-1,3-thiazole-5-carboxylate
CID 67428223
ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate
CID 143535277
2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 82427094

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(methylamino)ethylamino]-2-(4-methylphenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-[2-(methylamino)ethylamino]-2-(4-methylphenyl)-1,3-thiazole-5-carboxylate (CID 71609835) is ethyl 4-[2-(methylamino)ethylamino]-2-(4-methylphenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(methylamino)ethylamino]-2-(4-methylphenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(methylamino)ethylamino]-2-(4-methylphenyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc(C)cc2)nc1NCCNC.
What is the InChIKey of ethyl 4-[2-(methylamino)ethylamino]-2-(4-methylphenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is WRTHLFGZMSTFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-4-21-16(20)13-14(18-10-9-17-3)19-15(22-13)12-7-5-11(2)6-8-12/h5-8,17-18H,4,9-10H2,1-3H3.
What are the key properties of ethyl 4-[2-(methylamino)ethylamino]-2-(4-methylphenyl)-1,3-thiazole-5-carboxylate?
ethyl 4-[2-(methylamino)ethylamino]-2-(4-methylphenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(methylamino)ethylamino]-2-(4-methylphenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 71609835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).