3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid

C14H17NO3S — CID 3850217

IUPAC3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)N1C(c2ccccc2)SC(C)(C)C1C(=O)O
InChIInChI=1S/C14H17NO3S/c1-9(16)15-11(13(17)18)14(2,3)19-12(15)10-7-5-4-6-8-10/h4-8,11-12H,1-3H3,(H,17,18)
InChIKeyKTQBGMMWEAVGEQ-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.51
Rot. Bonds2

About 3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid

3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 3850217) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID3850217
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)N1C(c2ccccc2)SC(C)(C)C1C(=O)O
InChIInChI=1S/C14H17NO3S/c1-9(16)15-11(13(17)18)14(2,3)19-12(15)10-7-5-4-6-8-10/h4-8,11-12H,1-3H3,(H,17,18)
InChIKeyKTQBGMMWEAVGEQ-UHFFFAOYSA-N
XLogP2.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid (CID 3850217) is 3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid is CC(=O)N1C(c2ccccc2)SC(C)(C)C1C(=O)O.
What is the InChIKey of 3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KTQBGMMWEAVGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(16)15-11(13(17)18)14(2,3)19-12(15)10-7-5-4-6-8-10/h4-8,11-12H,1-3H3,(H,17,18).
What are the key properties of 3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 3850217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).