2-benzyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C13H17NO2S — CID 80500514

IUPAC2-benzyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1(Cc2ccccc2)NC(C(=O)O)CS1
InChIInChI=1S/C13H17NO2S/c1-2-13(8-10-6-4-3-5-7-10)14-11(9-17-13)12(15)16/h3-7,11,14H,2,8-9H2,1H3,(H,15,16)
InChIKeyDZEWEGLRGPBWOQ-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.12
Rot. Bonds4

About 2-benzyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid

2-benzyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 80500514) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-benzyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID80500514
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-benzyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1(Cc2ccccc2)NC(C(=O)O)CS1
InChIInChI=1S/C13H17NO2S/c1-2-13(8-10-6-4-3-5-7-10)14-11(9-17-13)12(15)16/h3-7,11,14H,2,8-9H2,1H3,(H,15,16)
InChIKeyDZEWEGLRGPBWOQ-UHFFFAOYSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-benzyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 80500514) is 2-benzyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-benzyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-benzyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1(Cc2ccccc2)NC(C(=O)O)CS1.
What is the InChIKey of 2-benzyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is DZEWEGLRGPBWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-13(8-10-6-4-3-5-7-10)14-11(9-17-13)12(15)16/h3-7,11,14H,2,8-9H2,1H3,(H,15,16).
What are the key properties of 2-benzyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
2-benzyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 251.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 80500514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).