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

C18H25NO3S — CID 42728675

IUPAC2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCC1SCC(C(=O)O)N1C(=O)CCc1ccccc1
InChIInChI=1S/C18H25NO3S/c1-2-3-5-10-17-19(15(13-23-17)18(21)22)16(20)12-11-14-8-6-4-7-9-14/h4,6-9,15,17H,2-3,5,10-13H2,1H3,(H,21,22)
InChIKeySMPURKXCOMLZNE-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.55
Rot. Bonds8

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

2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 42728675) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID42728675
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCC1SCC(C(=O)O)N1C(=O)CCc1ccccc1
InChIInChI=1S/C18H25NO3S/c1-2-3-5-10-17-19(15(13-23-17)18(21)22)16(20)12-11-14-8-6-4-7-9-14/h4,6-9,15,17H,2-3,5,10-13H2,1H3,(H,21,22)
InChIKeySMPURKXCOMLZNE-UHFFFAOYSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791346
(2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 7437958
2-tert-butyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729011
2-ethyl-3-nonanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792526
2-ethyl-3-pentanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792524
3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256
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
methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate
CID 42727813
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

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 42728675) is 2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is CCCCCC1SCC(C(=O)O)N1C(=O)CCc1ccccc1.
What is the InChIKey of 2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SMPURKXCOMLZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-2-3-5-10-17-19(15(13-23-17)18(21)22)16(20)12-11-14-8-6-4-7-9-14/h4,6-9,15,17H,2-3,5,10-13H2,1H3,(H,21,22).
What are the key properties of 2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 335.47 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 42728675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).