(2R,4S)-3-acetyl-2-(4-fluorophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C14H16FNO3S — CID 15725085

IUPAC(2R,4S)-3-acetyl-2-(4-fluorophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)N1[C@@H](c2ccc(F)cc2)SC(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C14H16FNO3S/c1-8(17)16-11(13(18)19)14(2,3)20-12(16)9-4-6-10(15)7-5-9/h4-7,11-12H,1-3H3,(H,18,19)/t11-,12+/m0/s1
InChIKeyGHOCKVZRQIQYNU-NWDGAFQWSA-N
MW297.35 g/mol
LogP2.65
Rot. Bonds2

About (2R,4S)-3-acetyl-2-(4-fluorophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

(2R,4S)-3-acetyl-2-(4-fluorophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 15725085) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is (2R,4S)-3-acetyl-2-(4-fluorophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-3-acetyl-2-(4-fluorophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID15725085
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name(2R,4S)-3-acetyl-2-(4-fluorophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)N1[C@@H](c2ccc(F)cc2)SC(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C14H16FNO3S/c1-8(17)16-11(13(18)19)14(2,3)20-12(16)9-4-6-10(15)7-5-9/h4-7,11-12H,1-3H3,(H,18,19)/t11-,12+/m0/s1
InChIKeyGHOCKVZRQIQYNU-NWDGAFQWSA-N
XLogP2.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-3-acetyl-2-(4-fluorophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4S)-3-acetyl-2-(4-fluorophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 15725085) is (2R,4S)-3-acetyl-2-(4-fluorophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4S)-3-acetyl-2-(4-fluorophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4S)-3-acetyl-2-(4-fluorophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC(=O)N1[C@@H](c2ccc(F)cc2)SC(C)(C)[C@@H]1C(=O)O.
What is the InChIKey of (2R,4S)-3-acetyl-2-(4-fluorophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GHOCKVZRQIQYNU-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-8(17)16-11(13(18)19)14(2,3)20-12(16)9-4-6-10(15)7-5-9/h4-7,11-12H,1-3H3,(H,18,19)/t11-,12+/m0/s1.
What are the key properties of (2R,4S)-3-acetyl-2-(4-fluorophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
(2R,4S)-3-acetyl-2-(4-fluorophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-3-acetyl-2-(4-fluorophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 15725085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).