(2R,4R)-2-(3-pentylphenyl)-1,3-thiazolidine-4-carboxylic acid

C15H21NO2S — CID 11087152

IUPAC(2R,4R)-2-(3-pentylphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCc1cccc([C@@H]2N[C@H](C(=O)O)CS2)c1
InChIInChI=1S/C15H21NO2S/c1-2-3-4-6-11-7-5-8-12(9-11)14-16-13(10-19-14)15(17)18/h5,7-9,13-14,16H,2-4,6,10H2,1H3,(H,17,18)/t13-,14+/m0/s1
InChIKeyQUFHZIYHJAKYTE-UONOGXRCSA-N
MW279.40 g/mol
LogP3.21
Rot. Bonds6

About (2R,4R)-2-(3-pentylphenyl)-1,3-thiazolidine-4-carboxylic acid

(2R,4R)-2-(3-pentylphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 11087152) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is (2R,4R)-2-(3-pentylphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-(3-pentylphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID11087152
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name(2R,4R)-2-(3-pentylphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCCc1cccc([C@@H]2N[C@H](C(=O)O)CS2)c1
InChIInChI=1S/C15H21NO2S/c1-2-3-4-6-11-7-5-8-12(9-11)14-16-13(10-19-14)15(17)18/h5,7-9,13-14,16H,2-4,6,10H2,1H3,(H,17,18)/t13-,14+/m0/s1
InChIKeyQUFHZIYHJAKYTE-UONOGXRCSA-N
XLogP3.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-(3-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6708491
(2S,4R)-2-(3-bromophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728223
(4R)-2-(4-ethylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 61146631
(2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 694997
(4R)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610558
(2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 40574393
5-hydroxy-4-(3-pentylphenyl)oxolan-2-one
CID 90714105
(2R,4R)-2-(3,5-diiodo-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7567923
methyl 2-phenyl-1,3-thiazolidine-4-carboxylate
CID 14790914
(2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 686230
2-(2-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2732724
2-(2-hydroxy-3-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 53270178

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(3-pentylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-2-(3-pentylphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 11087152) is (2R,4R)-2-(3-pentylphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-(3-pentylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-2-(3-pentylphenyl)-1,3-thiazolidine-4-carboxylic acid is CCCCCc1cccc([C@@H]2N[C@H](C(=O)O)CS2)c1.
What is the InChIKey of (2R,4R)-2-(3-pentylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is QUFHZIYHJAKYTE-UONOGXRCSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-2-3-4-6-11-7-5-8-12(9-11)14-16-13(10-19-14)15(17)18/h5,7-9,13-14,16H,2-4,6,10H2,1H3,(H,17,18)/t13-,14+/m0/s1.
What are the key properties of (2R,4R)-2-(3-pentylphenyl)-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-2-(3-pentylphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 279.40 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(3-pentylphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 11087152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).