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

C13H16FNO4S2 — CID 63779545

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

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

2-ethyl-3-(3-fluoro-4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63779545) has the molecular formula C13H16FNO4S2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-ethyl-3-(3-fluoro-4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-(3-fluoro-4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63779545
Molecular FormulaC13H16FNO4S2
Molecular Weight333.41 g/mol
Exact Mass333.05
IUPAC Name2-ethyl-3-(3-fluoro-4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1S(=O)(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C13H16FNO4S2/c1-3-12-15(11(7-20-12)13(16)17)21(18,19)9-5-4-8(2)10(14)6-9/h4-6,11-12H,3,7H2,1-2H3,(H,16,17)
InChIKeyNKMKIHHKFNHMHA-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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(3-fluoro-4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-(3-fluoro-4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid (CID 63779545) is 2-ethyl-3-(3-fluoro-4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-(3-fluoro-4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-(3-fluoro-4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1S(=O)(=O)c1ccc(C)c(F)c1.
What is the InChIKey of 2-ethyl-3-(3-fluoro-4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NKMKIHHKFNHMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S2/c1-3-12-15(11(7-20-12)13(16)17)21(18,19)9-5-4-8(2)10(14)6-9/h4-6,11-12H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-3-(3-fluoro-4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-(3-fluoro-4-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-(3-fluoro-4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63779545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).