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

C13H12F3NO2S — CID 75113359

IUPACethyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1CSC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C13H12F3NO2S/c1-2-19-12(18)10-7-20-11(17-10)8-3-5-9(6-4-8)13(14,15)16/h3-6,10H,2,7H2,1H3
InChIKeySMENHBLTXRWGEK-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.13
Rot. Bonds3

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

ethyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 75113359) has the molecular formula C13H12F3NO2S and a molecular weight of 303.31 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID75113359
Molecular FormulaC13H12F3NO2S
Molecular Weight303.31 g/mol
Exact Mass303.05
IUPAC Nameethyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1CSC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C13H12F3NO2S/c1-2-19-12(18)10-7-20-11(17-10)8-3-5-9(6-4-8)13(14,15)16/h3-6,10H,2,7H2,1H3
InChIKeySMENHBLTXRWGEK-UHFFFAOYSA-N
XLogP3.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 7410566
2-Phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 88327
(4S)-2-Phenyl-4,5-dihydro-thiazole-4-carboxylic acid
CID 7410568
Methyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 12318800
Methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate
CID 13240769
Ethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 141260677
Ethyl 2-(benzylideneamino)-3,3,3-trifluoropropanoate
CID 85839968
ethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 11470364
Tert-butyl 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 11579810
Ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate
CID 11806671
Ethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
CID 155807484
Ethyl 2-[2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-4-yl]acetate
CID 155807650

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 75113359) is ethyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is CCOC(=O)C1CSC(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of ethyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is SMENHBLTXRWGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2S/c1-2-19-12(18)10-7-20-11(17-10)8-3-5-9(6-4-8)13(14,15)16/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
ethyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 75113359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).