ethyl 5-methyl-1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]triazole-4-carboxylate

C19H20N4O3S — CID 59179647

IUPACethyl 5-methyl-1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nc(C)c(C(=O)CCc3ccccc3)s2)c1C
InChIInChI=1S/C19H20N4O3S/c1-4-26-18(25)16-13(3)23(22-21-16)19-20-12(2)17(27-19)15(24)11-10-14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3
InChIKeyGCMAYEWYSIZNJJ-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.33
Rot. Bonds7

About ethyl 5-methyl-1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]triazole-4-carboxylate

ethyl 5-methyl-1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]triazole-4-carboxylate (PubChem CID 59179647) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl 5-methyl-1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]triazole-4-carboxylate
PubChem CID59179647
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Nameethyl 5-methyl-1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nc(C)c(C(=O)CCc3ccccc3)s2)c1C
InChIInChI=1S/C19H20N4O3S/c1-4-26-18(25)16-13(3)23(22-21-16)19-20-12(2)17(27-19)15(24)11-10-14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3
InChIKeyGCMAYEWYSIZNJJ-UHFFFAOYSA-N
XLogP3.33
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[3-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]-2-oxoimidazolidin-1-yl]acetate
CID 58031592
ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 2072961
4-hydroxy-1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]pyridin-2-one
CID 159389726
ethyl 4-methyl-2-[2-oxo-3-(3-phenylpropyl)imidazolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 58031520
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 1-(4-hydroxy-5-methoxycarbonylthiophen-2-yl)-5-methyltriazole-4-carboxylate
CID 54695623
1-[(2-methylphenyl)methyl]-3-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]imidazolidin-2-one
CID 58031607
1-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one
CID 58031683
ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311928
ethyl 2-[(4R)-4-benzyl-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 73213190
ethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 24951183
3-[[3-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]-2-oxoimidazolidin-1-yl]methyl]benzoic acid
CID 58031535

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]triazole-4-carboxylate (CID 59179647) is ethyl 5-methyl-1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]triazole-4-carboxylate is CCOC(=O)c1nnn(-c2nc(C)c(C(=O)CCc3ccccc3)s2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]triazole-4-carboxylate?
The InChIKey is GCMAYEWYSIZNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-4-26-18(25)16-13(3)23(22-21-16)19-20-12(2)17(27-19)15(24)11-10-14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3.
What are the key properties of ethyl 5-methyl-1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]triazole-4-carboxylate?
ethyl 5-methyl-1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]triazole-4-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 59179647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).