(2S,4S)-2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid

C10H9F2NO2S — CID 728174

IUPAC(2S,4S)-2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@H]1CS[C@@H](c2ccc(F)cc2F)N1
InChIInChI=1S/C10H9F2NO2S/c11-5-1-2-6(7(12)3-5)9-13-8(4-16-9)10(14)15/h1-3,8-9,13H,4H2,(H,14,15)/t8-,9+/m1/s1
InChIKeyXSVQIJYCIWPGQR-BDAKNGLRSA-N
MW245.25 g/mol
LogP1.75
Rot. Bonds2

About (2S,4S)-2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid

(2S,4S)-2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 728174) has the molecular formula C10H9F2NO2S and a molecular weight of 245.25 g/mol. Its IUPAC name is (2S,4S)-2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID728174
Molecular FormulaC10H9F2NO2S
Molecular Weight245.25 g/mol
Exact Mass245.03
IUPAC Name(2S,4S)-2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@H]1CS[C@@H](c2ccc(F)cc2F)N1
InChIInChI=1S/C10H9F2NO2S/c11-5-1-2-6(7(12)3-5)9-13-8(4-16-9)10(14)15/h1-3,8-9,13H,4H2,(H,14,15)/t8-,9+/m1/s1
InChIKeyXSVQIJYCIWPGQR-BDAKNGLRSA-N
XLogP1.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-2-(2,6-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 61146788
2-(3-chloro-4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 81145914
(2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 40574393
(2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 686230
(4R)-2-(4-bromo-2-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 104881292
(4S)-2-(4-bromo-2-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 107774029
(2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 694997
(4R)-2-(3-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6708491
(2R,4R)-2-(3-bromophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728224
(2S,4R)-2-(3-bromophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728223
2-naphthalen-1-yl-1,3-thiazolidine-4-carboxylic acid
CID 3141767
(4S)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 107773712

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid (CID 728174) is (2S,4S)-2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@H]1CS[C@@H](c2ccc(F)cc2F)N1.
What is the InChIKey of (2S,4S)-2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XSVQIJYCIWPGQR-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H9F2NO2S/c11-5-1-2-6(7(12)3-5)9-13-8(4-16-9)10(14)15/h1-3,8-9,13H,4H2,(H,14,15)/t8-,9+/m1/s1.
What are the key properties of (2S,4S)-2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 245.25 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 728174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).