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

C16H21NO3S — CID 63791346

IUPAC3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)CCc1ccccc1
InChIInChI=1S/C16H21NO3S/c1-2-6-15-17(13(11-21-15)16(19)20)14(18)10-9-12-7-4-3-5-8-12/h3-5,7-8,13,15H,2,6,9-11H2,1H3,(H,19,20)
InChIKeyPBXBPDKGCYOACO-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.77
Rot. Bonds6

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

3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63791346) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63791346
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)CCc1ccccc1
InChIInChI=1S/C16H21NO3S/c1-2-6-15-17(13(11-21-15)16(19)20)14(18)10-9-12-7-4-3-5-8-12/h3-5,7-8,13,15H,2,6,9-11H2,1H3,(H,19,20)
InChIKeyPBXBPDKGCYOACO-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728675
(2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 7437958
3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256
2-tert-butyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729011
3-[2-(2-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792427
3-[2-(3-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792230
3-[2-(3-aminophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 65350357
(2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 809620
3-(6-amino-4,4-dimethylhexanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 65291778
2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791672
3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791131
3-(3-methylfuran-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 55237071

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 63791346) is 3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1C(=O)CCc1ccccc1.
What is the InChIKey of 3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PBXBPDKGCYOACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-2-6-15-17(13(11-21-15)16(19)20)14(18)10-9-12-7-4-3-5-8-12/h3-5,7-8,13,15H,2,6,9-11H2,1H3,(H,19,20).
What are the key properties of 3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63791346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).