methyl 4-[1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]triazol-4-yl]benzoate

C16H15N5O3S — CID 155551256

IUPACmethyl 4-[1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]triazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(CC(=O)Nc3nc(C)cs3)nn2)cc1
InChIInChI=1S/C16H15N5O3S/c1-10-9-25-16(17-10)18-14(22)8-21-7-13(19-20-21)11-3-5-12(6-4-11)15(23)24-2/h3-7,9H,8H2,1-2H3,(H,17,18,22)
InChIKeyAOWVPVOKZRJKFM-UHFFFAOYSA-N
MW357.40 g/mol
LogP2.14
Rot. Bonds5

About methyl 4-[1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]triazol-4-yl]benzoate

methyl 4-[1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]triazol-4-yl]benzoate (PubChem CID 155551256) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is methyl 4-[1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]triazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]triazol-4-yl]benzoate
PubChem CID155551256
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Namemethyl 4-[1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]triazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(CC(=O)Nc3nc(C)cs3)nn2)cc1
InChIInChI=1S/C16H15N5O3S/c1-10-9-25-16(17-10)18-14(22)8-21-7-13(19-20-21)11-3-5-12(6-4-11)15(23)24-2/h3-7,9H,8H2,1-2H3,(H,17,18,22)
InChIKeyAOWVPVOKZRJKFM-UHFFFAOYSA-N
XLogP2.14
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]triazol-4-yl]benzoate with MolForge

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Related Compounds

methyl Z-4-[[2-butyl-5-[[1-butyl-3-[(2-methyl-4-thiazolyl)methyl]-2,5-dioxo-4-imidazolidinylidene]methyl]-1H-imidazol-1-yl]methyl]benzoate
CID 9960721
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(1,3-thiazol-4-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 10324870
methyl 4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoate
CID 10325267
benzyl (2S)-2-[[4-[4-(pyridin-4-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 57849751
methyl 4-[[2-butyl-5-[(Z)-[1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 10029695
methyl 4-[[2-butyl-5-[(Z)-[1-hexyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 10257584
methyl 4-[[2-butyl-5-[(Z)-[1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 10323969
methyl 4-[[2-butyl-5-[(Z)-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxo-1-propylimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 10369902
methyl 4-[[2-butyl-5-[(Z)-[1-(methoxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 10482340
Benzoic acid 2-[4-(thiazol-2-ylcarbamoyl)-thiazol-5-yl]-ethyl ester
CID 44397437
Ethyl 2-[[2-[4-(4-fluorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 155524604
Ethyl 2-[[2-[4-(4-cyanophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 155567046

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]triazol-4-yl]benzoate?
The IUPAC name of methyl 4-[1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]triazol-4-yl]benzoate (CID 155551256) is methyl 4-[1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]triazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]triazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]triazol-4-yl]benzoate is COC(=O)c1ccc(-c2cn(CC(=O)Nc3nc(C)cs3)nn2)cc1.
What is the InChIKey of methyl 4-[1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]triazol-4-yl]benzoate?
The InChIKey is AOWVPVOKZRJKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-10-9-25-16(17-10)18-14(22)8-21-7-13(19-20-21)11-3-5-12(6-4-11)15(23)24-2/h3-7,9H,8H2,1-2H3,(H,17,18,22).
What are the key properties of methyl 4-[1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]triazol-4-yl]benzoate?
methyl 4-[1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]triazol-4-yl]benzoate has a molecular weight of 357.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]triazol-4-yl]benzoate is sourced from PubChem (CID 155551256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).