ethyl 2-(3-ethynylphenyl)-5-[(1-methylpyrazol-4-yl)amino]-1,3-thiazole-4-carboxylate

C18H16N4O2S — CID 145143329

IUPACethyl 2-(3-ethynylphenyl)-5-[(1-methylpyrazol-4-yl)amino]-1,3-thiazole-4-carboxylate
SMILESC#Cc1cccc(-c2nc(C(=O)OCC)c(Nc3cnn(C)c3)s2)c1
InChIInChI=1S/C18H16N4O2S/c1-4-12-7-6-8-13(9-12)16-21-15(18(23)24-5-2)17(25-16)20-14-10-19-22(3)11-14/h1,6-11,20H,5H2,2-3H3
InChIKeyWCVDMUUKHZQHDL-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.45
Rot. Bonds5

About ethyl 2-(3-ethynylphenyl)-5-[(1-methylpyrazol-4-yl)amino]-1,3-thiazole-4-carboxylate

ethyl 2-(3-ethynylphenyl)-5-[(1-methylpyrazol-4-yl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 145143329) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is ethyl 2-(3-ethynylphenyl)-5-[(1-methylpyrazol-4-yl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-ethynylphenyl)-5-[(1-methylpyrazol-4-yl)amino]-1,3-thiazole-4-carboxylate
PubChem CID145143329
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Nameethyl 2-(3-ethynylphenyl)-5-[(1-methylpyrazol-4-yl)amino]-1,3-thiazole-4-carboxylate
SMILESC#Cc1cccc(-c2nc(C(=O)OCC)c(Nc3cnn(C)c3)s2)c1
InChIInChI=1S/C18H16N4O2S/c1-4-12-7-6-8-13(9-12)16-21-15(18(23)24-5-2)17(25-16)20-14-10-19-22(3)11-14/h1,6-11,20H,5H2,2-3H3
InChIKeyWCVDMUUKHZQHDL-UHFFFAOYSA-N
XLogP3.45
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-bromophenyl)-5-(cyclopropylamino)-1,3-thiazole-4-carboxylate
CID 122508677
methyl 2-(3-ethynylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-thiazole-4-carboxylate
CID 145143106
ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylate
CID 122508585
ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate
CID 122508668
ethyl 5-(dimethylcarbamoylamino)-2-(3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 145143240
ethyl 5-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate
CID 122522158
ethyl 5-amino-2-(3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 83777894
2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143403
2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143406
5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143227
ethyl 2-[(1-methylpyrazol-4-yl)amino]-1,3-oxazole-4-carboxylate
CID 113377129
ethyl 2,5-diphenyl-1,3-thiazole-4-carboxylate
CID 11001366

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethynylphenyl)-5-[(1-methylpyrazol-4-yl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-ethynylphenyl)-5-[(1-methylpyrazol-4-yl)amino]-1,3-thiazole-4-carboxylate (CID 145143329) is ethyl 2-(3-ethynylphenyl)-5-[(1-methylpyrazol-4-yl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-ethynylphenyl)-5-[(1-methylpyrazol-4-yl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-ethynylphenyl)-5-[(1-methylpyrazol-4-yl)amino]-1,3-thiazole-4-carboxylate is C#Cc1cccc(-c2nc(C(=O)OCC)c(Nc3cnn(C)c3)s2)c1.
What is the InChIKey of ethyl 2-(3-ethynylphenyl)-5-[(1-methylpyrazol-4-yl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is WCVDMUUKHZQHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-4-12-7-6-8-13(9-12)16-21-15(18(23)24-5-2)17(25-16)20-14-10-19-22(3)11-14/h1,6-11,20H,5H2,2-3H3.
What are the key properties of ethyl 2-(3-ethynylphenyl)-5-[(1-methylpyrazol-4-yl)amino]-1,3-thiazole-4-carboxylate?
ethyl 2-(3-ethynylphenyl)-5-[(1-methylpyrazol-4-yl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 352.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethynylphenyl)-5-[(1-methylpyrazol-4-yl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 145143329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).