Ethyl 2-[3-Cyano-4-(2-Methylpropoxy)Phenyl]-4-Methyl-5-Thiazolecarboxylate

CAS: 160844-75-7 | C18H20N2O3S

Loading 3D structure...

CAS Registry Number: 160844-75-7

Molecular Formula: C18H20N2O3S

Molecular Mass: 344.44 g/mol

Ethyl 2-[3-Cyano-4-(2-Methylpropoxy)Phenyl]-4-Methyl-5-Thiazolecarboxylate

5-Thiazolecarboxylic acid, 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester

Ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylate

Ethyl 2-(3-cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate

CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C

InChI=1S/C18H20N2O3S/c1-5-22-18(21)16-12(4)20-17(24-16)13-6-7-15(14(8-13)9-19)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	344.44 g/mol	CAS Common Chemistry
	344.4360000000001 g/mol	RDKit
	344.11946350000005 g/mol	RDKit
Canonical SMILES	N#CC=1C=C(C=CC1OCC(C)C)C2=NC(=C(S2)C(=O)OCC)C	CAS Common Chemistry
InChI	InChI=1S/C18H20N2O3S/c1-5-22-18(21)16-12(4)20-17(24-16)13-6-7-15(14(8-13)9-19)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3	CAS Common Chemistry
InChI Key	InChIKey=OGAZOYHQFBSRMC-UHFFFAOYSA-N	CAS Common Chemistry
Name	Ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylate	CAS Common Chemistry
Heavy Atom Count	24	RDKit
Hydrogen Bond Acceptors	6	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	6	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	72.21000000000001 Å²	RDKit
LogP	4.201700000000003	RDKit
Molar Refractivity	93.29150000000006	RDKit