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

C13H12F3NO2S — CID 45378974

IUPACethyl (4R)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(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/t10-/m0/s1
InChIKeySMENHBLTXRWGEK-JTQLQIEISA-N
MW303.31 g/mol
LogP3.13
Rot. Bonds3

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

ethyl (4R)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 45378974) has the molecular formula C13H12F3NO2S and a molecular weight of 303.31 g/mol. Its IUPAC name is ethyl (4R)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID45378974
Molecular FormulaC13H12F3NO2S
Molecular Weight303.31 g/mol
Exact Mass303.05
IUPAC Nameethyl (4R)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(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/t10-/m0/s1
InChIKeySMENHBLTXRWGEK-JTQLQIEISA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl (4R)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 45378974) is ethyl (4R)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl (4R)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl (4R)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is CCOC(=O)[C@@H]1CSC(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of ethyl (4R)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is SMENHBLTXRWGEK-JTQLQIEISA-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/t10-/m0/s1.
What are the key properties of ethyl (4R)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
ethyl (4R)-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 (4R)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 45378974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).