3-(4-fluorophenyl)sulfonyl-4-hydroxy-2,4-dimethyl-1,3-thiazolidine-2-carboxylic acid

C12H14FNO5S2 — CID 175161630

IUPAC3-(4-fluorophenyl)sulfonyl-4-hydroxy-2,4-dimethyl-1,3-thiazolidine-2-carboxylic acid
SMILESCC1(O)CSC(C)(C(=O)O)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO5S2/c1-11(17)7-20-12(2,10(15)16)14(11)21(18,19)9-5-3-8(13)4-6-9/h3-6,17H,7H2,1-2H3,(H,15,16)
InChIKeyMCEHBBJWHGUNPV-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.07
Rot. Bonds3

About 3-(4-fluorophenyl)sulfonyl-4-hydroxy-2,4-dimethyl-1,3-thiazolidine-2-carboxylic acid

3-(4-fluorophenyl)sulfonyl-4-hydroxy-2,4-dimethyl-1,3-thiazolidine-2-carboxylic acid (PubChem CID 175161630) has the molecular formula C12H14FNO5S2 and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-4-hydroxy-2,4-dimethyl-1,3-thiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-4-hydroxy-2,4-dimethyl-1,3-thiazolidine-2-carboxylic acid
PubChem CID175161630
Molecular FormulaC12H14FNO5S2
Molecular Weight335.38 g/mol
Exact Mass335.03
IUPAC Name3-(4-fluorophenyl)sulfonyl-4-hydroxy-2,4-dimethyl-1,3-thiazolidine-2-carboxylic acid
SMILESCC1(O)CSC(C)(C(=O)O)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO5S2/c1-11(17)7-20-12(2,10(15)16)14(11)21(18,19)9-5-3-8(13)4-6-9/h3-6,17H,7H2,1-2H3,(H,15,16)
InChIKeyMCEHBBJWHGUNPV-UHFFFAOYSA-N
XLogP1.07
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-4-hydroxy-2,4-dimethyl-1,3-thiazolidine-2-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-4-hydroxy-2,4-dimethyl-1,3-thiazolidine-2-carboxylic acid (CID 175161630) is 3-(4-fluorophenyl)sulfonyl-4-hydroxy-2,4-dimethyl-1,3-thiazolidine-2-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-4-hydroxy-2,4-dimethyl-1,3-thiazolidine-2-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-4-hydroxy-2,4-dimethyl-1,3-thiazolidine-2-carboxylic acid is CC1(O)CSC(C)(C(=O)O)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-4-hydroxy-2,4-dimethyl-1,3-thiazolidine-2-carboxylic acid?
The InChIKey is MCEHBBJWHGUNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S2/c1-11(17)7-20-12(2,10(15)16)14(11)21(18,19)9-5-3-8(13)4-6-9/h3-6,17H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-fluorophenyl)sulfonyl-4-hydroxy-2,4-dimethyl-1,3-thiazolidine-2-carboxylic acid?
3-(4-fluorophenyl)sulfonyl-4-hydroxy-2,4-dimethyl-1,3-thiazolidine-2-carboxylic acid has a molecular weight of 335.38 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-4-hydroxy-2,4-dimethyl-1,3-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 175161630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).