ethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate

C12H19NO2S — CID 142196617

IUPACethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(C)C(C)C)nc1C
InChIInChI=1S/C12H19NO2S/c1-6-15-12(14)10-9(5)13-11(16-10)8(4)7(2)3/h7-8H,6H2,1-5H3
InChIKeyLUOARCUCGFANNO-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.39
Rot. Bonds4

About ethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate (PubChem CID 142196617) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is ethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate
PubChem CID142196617
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Nameethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(C)C(C)C)nc1C
InChIInChI=1S/C12H19NO2S/c1-6-15-12(14)10-9(5)13-11(16-10)8(4)7(2)3/h7-8H,6H2,1-5H3
InChIKeyLUOARCUCGFANNO-UHFFFAOYSA-N
XLogP3.39
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(1-aminoethyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 146082192
ethyl 2-(2-cyano-1,2-dihydroxyethyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 171870897
ethyl 2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15642023
methyl 2-(1-amino-2-methylpropyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 82115430
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745
ethyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate
CID 70144784
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
ethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate
CID 71921096
ethyl 4-methyl-2-[(1R)-1-[(3-methylfuran-2-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylate
CID 97100260
ethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate
CID 97100257
ethyl 2-[(3-amino-2-methylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974660
(1,1-dioxothiolan-3-yl)methyl 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate
CID 167990518

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate (CID 142196617) is ethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C(C)C(C)C)nc1C.
What is the InChIKey of ethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is LUOARCUCGFANNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-6-15-12(14)10-9(5)13-11(16-10)8(4)7(2)3/h7-8H,6H2,1-5H3.
What are the key properties of ethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 241.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 142196617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).