ethyl (4S,5S)-4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate

C13H12F3NO3S — CID 139092143

IUPACethyl (4S,5S)-4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)[C@H]1SC(c2ccccc2)=N[C@]1(O)C(F)(F)F
InChIInChI=1S/C13H12F3NO3S/c1-2-20-11(18)9-12(19,13(14,15)16)17-10(21-9)8-6-4-3-5-7-8/h3-7,9,19H,2H2,1H3/t9-,12-/m1/s1
InChIKeyNPAJAPOGGMKZHX-BXKDBHETSA-N
MW319.30 g/mol
LogP2.36
Rot. Bonds3

About ethyl (4S,5S)-4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate

ethyl (4S,5S)-4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate (PubChem CID 139092143) has the molecular formula C13H12F3NO3S and a molecular weight of 319.30 g/mol. Its IUPAC name is ethyl (4S,5S)-4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate
PubChem CID139092143
Molecular FormulaC13H12F3NO3S
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC Nameethyl (4S,5S)-4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)[C@H]1SC(c2ccccc2)=N[C@]1(O)C(F)(F)F
InChIInChI=1S/C13H12F3NO3S/c1-2-20-11(18)9-12(19,13(14,15)16)17-10(21-9)8-6-4-3-5-7-8/h3-7,9,19H,2H2,1H3/t9-,12-/m1/s1
InChIKeyNPAJAPOGGMKZHX-BXKDBHETSA-N
XLogP2.36
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl (4S,5S)-4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate (CID 139092143) is ethyl (4S,5S)-4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl (4S,5S)-4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate is CCOC(=O)[C@H]1SC(c2ccccc2)=N[C@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (4S,5S)-4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate?
The InChIKey is NPAJAPOGGMKZHX-BXKDBHETSA-N. The full InChI is InChI=1S/C13H12F3NO3S/c1-2-20-11(18)9-12(19,13(14,15)16)17-10(21-9)8-6-4-3-5-7-8/h3-7,9,19H,2H2,1H3/t9-,12-/m1/s1.
What are the key properties of ethyl (4S,5S)-4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate?
ethyl (4S,5S)-4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate has a molecular weight of 319.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 139092143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).