2-ethyl-3-(2-methyl-2-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

C16H21NO3S — CID 63792877

IUPAC2-ethyl-3-(2-methyl-2-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)C(C)(C)c1ccccc1
InChIInChI=1S/C16H21NO3S/c1-4-13-17(12(10-21-13)14(18)19)15(20)16(2,3)11-8-6-5-7-9-11/h5-9,12-13H,4,10H2,1-3H3,(H,18,19)
InChIKeySUVOEQHECVAAOR-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.73
Rot. Bonds4

About 2-ethyl-3-(2-methyl-2-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

2-ethyl-3-(2-methyl-2-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63792877) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-ethyl-3-(2-methyl-2-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-(2-methyl-2-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID63792877
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name2-ethyl-3-(2-methyl-2-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)C(C)(C)c1ccccc1
InChIInChI=1S/C16H21NO3S/c1-4-13-17(12(10-21-13)14(18)19)15(20)16(2,3)11-8-6-5-7-9-11/h5-9,12-13H,4,10H2,1-3H3,(H,18,19)
InChIKeySUVOEQHECVAAOR-UHFFFAOYSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-bromophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63781929
2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791651
2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791672
2-ethyl-3-(3-phenoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63790936
2-ethyl-3-prop-2-enoyl-1,3-thiazolidine-4-carboxylic acid
CID 63791814
2-ethyl-3-(2-fluoro-6-hydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 107013591
3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 107971445
3-(3,5-dimethylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792348
3-[2,2-dimethylpropyl(methyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63781187
2-ethyl-3-(3-methylthiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792553
2-ethyl-3-(1-thiophen-2-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780542
2-ethyl-3-(2-ethylhexanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63790618

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(2-methyl-2-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-(2-methyl-2-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 63792877) is 2-ethyl-3-(2-methyl-2-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-(2-methyl-2-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-(2-methyl-2-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)C(C)(C)c1ccccc1.
What is the InChIKey of 2-ethyl-3-(2-methyl-2-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SUVOEQHECVAAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-4-13-17(12(10-21-13)14(18)19)15(20)16(2,3)11-8-6-5-7-9-11/h5-9,12-13H,4,10H2,1-3H3,(H,18,19).
What are the key properties of 2-ethyl-3-(2-methyl-2-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-(2-methyl-2-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(2-methyl-2-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63792877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).