2-(4-cyanophenoxy)ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

C15H15N3O3S — CID 24528018

IUPAC2-(4-cyanophenoxy)ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OCCOc1ccc(C#N)cc1
InChIInChI=1S/C15H15N3O3S/c1-10-13(14(17-2)22-18-10)15(19)21-8-7-20-12-5-3-11(9-16)4-6-12/h3-6,17H,7-8H2,1-2H3
InChIKeyNUPZLSYKXWBEEG-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.60
Rot. Bonds6

About 2-(4-cyanophenoxy)ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

2-(4-cyanophenoxy)ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (PubChem CID 24528018) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
PubChem CID24528018
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name2-(4-cyanophenoxy)ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OCCOc1ccc(C#N)cc1
InChIInChI=1S/C15H15N3O3S/c1-10-13(14(17-2)22-18-10)15(19)21-8-7-20-12-5-3-11(9-16)4-6-12/h3-6,17H,7-8H2,1-2H3
InChIKeyNUPZLSYKXWBEEG-UHFFFAOYSA-N
XLogP2.60
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 104562922
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27451351
ethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 107810495
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27195157
2-(4-cyanophenoxy)ethyl 2-(4-ethylphenoxy)acetate
CID 30046988
4-[2-(methylamino)ethoxy]benzonitrile;hydrochloride
CID 146277545
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
2-(4-methylphenoxy)ethyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679281
2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate
CID 27988560
[2-(3-iodoanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 24528032
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27452001
2-(4-cyanophenoxy)ethyl 4-methyl-3-sulfamoylbenzoate
CID 25434917

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (CID 24528018) is 2-(4-cyanophenoxy)ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is CNc1snc(C)c1C(=O)OCCOc1ccc(C#N)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is NUPZLSYKXWBEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-10-13(14(17-2)22-18-10)15(19)21-8-7-20-12-5-3-11(9-16)4-6-12/h3-6,17H,7-8H2,1-2H3.
What are the key properties of 2-(4-cyanophenoxy)ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
2-(4-cyanophenoxy)ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 317.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 24528018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).