2-ethyl-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid

C13H16FNO4S2 — CID 63781510

IUPAC2-ethyl-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1S(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C13H16FNO4S2/c1-3-12-15(10(7-20-12)13(16)17)21(18,19)11-5-4-9(14)6-8(11)2/h4-6,10,12H,3,7H2,1-2H3,(H,16,17)
InChIKeyMHLQDSQWKVPCTL-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.06
Rot. Bonds4

About 2-ethyl-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid

2-ethyl-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63781510) has the molecular formula C13H16FNO4S2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-ethyl-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63781510
Molecular FormulaC13H16FNO4S2
Molecular Weight333.41 g/mol
Exact Mass333.05
IUPAC Name2-ethyl-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1S(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C13H16FNO4S2/c1-3-12-15(10(7-20-12)13(16)17)21(18,19)11-5-4-9(14)6-8(11)2/h4-6,10,12H,3,7H2,1-2H3,(H,16,17)
InChIKeyMHLQDSQWKVPCTL-UHFFFAOYSA-N
XLogP2.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Toluene-4-Sulfonyl)-Thiazolidine-2-Carboxylic Acid
CID 3112776
(3R)-4-(4-toluenesulfonyl)thiomorpholine-3-carboxylic acid
CID 69415969
4-(4-Fluorophenyl)sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 22644744
(4R)-3-[(4-fluorophenyl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid
CID 28364874
1-(5-Fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43344337
(3S)-4-(4-Fluoro-benzenesulfonyl)-2,2-dimethyl-thiomorpholine-3-carboxylic acid
CID 69801849
2-methyl-2-(N-propyl-2-(trifluoromethyl)phenylsulfonamido)propionic acid
CID 71246977
3-(4-Fluorophenyl)sulfonyl-4-hydroxy-2,4-dimethyl-1,3-thiazolidine-2-carboxylic acid
CID 175161630
(3r)-1,1-Dioxo-4-(4-toluenesulfonyl)thiomorpholine-3-carboxylic acid
CID 129822092
3-[(4-Fluorophenyl)methylsulfanyl]-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 5020624
(4S)-3-(4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 11849839
(2S,4S)-4-[(4-fluorophenyl)methylsulfanyl]-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 11866044

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid (CID 63781510) is 2-ethyl-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1S(=O)(=O)c1ccc(F)cc1C.
What is the InChIKey of 2-ethyl-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is MHLQDSQWKVPCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S2/c1-3-12-15(10(7-20-12)13(16)17)21(18,19)11-5-4-9(14)6-8(11)2/h4-6,10,12H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63781510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).