(2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate

C11H10F3NO3S — CID 7018529

IUPAC(2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C([O-])[C@H]1CS[C@H](c2ccc(OC(F)(F)F)cc2)[NH2+]1
InChIInChI=1S/C11H10F3NO3S/c12-11(13,14)18-7-3-1-6(2-4-7)9-15-8(5-19-9)10(16)17/h1-4,8-9,15H,5H2,(H,16,17)/t8-,9-/m1/s1
InChIKeyUZHPOGNUABYTQQ-RKDXNWHRSA-N
MW293.27 g/mol
LogP0.01
Rot. Bonds3

About (2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate

(2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 7018529) has the molecular formula C11H10F3NO3S and a molecular weight of 293.27 g/mol. Its IUPAC name is (2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name(2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID7018529
Molecular FormulaC11H10F3NO3S
Molecular Weight293.27 g/mol
Exact Mass293.03
IUPAC Name(2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C([O-])[C@H]1CS[C@H](c2ccc(OC(F)(F)F)cc2)[NH2+]1
InChIInChI=1S/C11H10F3NO3S/c12-11(13,14)18-7-3-1-6(2-4-7)9-15-8(5-19-9)10(16)17/h1-4,8-9,15H,5H2,(H,16,17)/t8-,9-/m1/s1
InChIKeyUZHPOGNUABYTQQ-RKDXNWHRSA-N
XLogP0.01
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 7018530
cis-(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 51888095
cis-(1R,2R)-2-[4-(trifluoromethoxy)phenyl]cyclopropan-1-amine
CID 51888219
2-[4-(trifluoromethoxy)phenyl]cyclopropan-1-amine
CID 22619922
4-[4-(trifluoromethoxy)phenyl]benzoate
CID 7016769
1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
CID 159374732
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
trans-(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopentan-1-ol
CID 91657528
(E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid
CID 67844168
1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
CID 134257812
[4-(trifluoromethoxy)phenyl]methyl 3-oxocyclobutane-1-carboxylate
CID 71905668
CID 59303798
CID 59303798

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of (2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate (CID 7018529) is (2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for (2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for (2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate is O=C([O-])[C@H]1CS[C@H](c2ccc(OC(F)(F)F)cc2)[NH2+]1.
What is the InChIKey of (2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is UZHPOGNUABYTQQ-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H10F3NO3S/c12-11(13,14)18-7-3-1-6(2-4-7)9-15-8(5-19-9)10(16)17/h1-4,8-9,15H,5H2,(H,16,17)/t8-,9-/m1/s1.
What are the key properties of (2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
(2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 293.27 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 7018529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).