2-(4-cyanophenoxy)ethyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

C17H14N4O3S — CID 55867483

IUPAC2-(4-cyanophenoxy)ethyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCn1cc(-c2nc(C(=O)OCCOc3ccc(C#N)cc3)cs2)cn1
InChIInChI=1S/C17H14N4O3S/c1-21-10-13(9-19-21)16-20-15(11-25-16)17(22)24-7-6-23-14-4-2-12(8-18)3-5-14/h2-5,9-11H,6-7H2,1H3
InChIKeyLHEUODAKXMLPOF-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.65
Rot. Bonds6

About 2-(4-cyanophenoxy)ethyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

2-(4-cyanophenoxy)ethyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 55867483) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID55867483
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name2-(4-cyanophenoxy)ethyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCn1cc(-c2nc(C(=O)OCCOc3ccc(C#N)cc3)cs2)cn1
InChIInChI=1S/C17H14N4O3S/c1-21-10-13(9-19-21)16-20-15(11-25-16)17(22)24-7-6-23-14-4-2-12(8-18)3-5-14/h2-5,9-11H,6-7H2,1H3
InChIKeyLHEUODAKXMLPOF-UHFFFAOYSA-N
XLogP2.65
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (CID 55867483) is 2-(4-cyanophenoxy)ethyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is Cn1cc(-c2nc(C(=O)OCCOc3ccc(C#N)cc3)cs2)cn1.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is LHEUODAKXMLPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-21-10-13(9-19-21)16-20-15(11-25-16)17(22)24-7-6-23-14-4-2-12(8-18)3-5-14/h2-5,9-11H,6-7H2,1H3.
What are the key properties of 2-(4-cyanophenoxy)ethyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
2-(4-cyanophenoxy)ethyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 354.39 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55867483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).