ethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C19H19F3N2O3S — CID 141182653

IUPACethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(OCCC(C)C)c(C#N)c2)nc1C(F)(F)F
InChIInChI=1S/C19H19F3N2O3S/c1-4-26-18(25)15-16(19(20,21)22)24-17(28-15)12-5-6-14(13(9-12)10-23)27-8-7-11(2)3/h5-6,9,11H,4,7-8H2,1-3H3
InChIKeyWTEBXRHYMIQDBA-UHFFFAOYSA-N
MW412.43 g/mol
LogP5.30
Rot. Bonds7

About ethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 141182653) has the molecular formula C19H19F3N2O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is ethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID141182653
Molecular FormulaC19H19F3N2O3S
Molecular Weight412.43 g/mol
Exact Mass412.11
IUPAC Nameethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(OCCC(C)C)c(C#N)c2)nc1C(F)(F)F
InChIInChI=1S/C19H19F3N2O3S/c1-4-26-18(25)15-16(19(20,21)22)24-17(28-15)12-5-6-14(13(9-12)10-23)27-8-7-11(2)3/h5-6,9,11H,4,7-8H2,1-3H3
InChIKeyWTEBXRHYMIQDBA-UHFFFAOYSA-N
XLogP5.30
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.43
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 169437678
ethyl 2-(3-cyano-1H-indol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 68753632
2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid
CID 73050992
methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67479596
5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 175959479
ethyl 4-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxylate
CID 175364494
3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 166225037
phenyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 171477170
2-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 152753455
(5-bromo-4,4-difluoropentyl) 2-[3-ethynyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 177415564
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91755067
1-(4-sulfamoylbenzoyl)oxyethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 144982128

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 141182653) is ethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc(OCCC(C)C)c(C#N)c2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is WTEBXRHYMIQDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S/c1-4-26-18(25)15-16(19(20,21)22)24-17(28-15)12-5-6-14(13(9-12)10-23)27-8-7-11(2)3/h5-6,9,11H,4,7-8H2,1-3H3.
What are the key properties of ethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 412.43 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 141182653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).