4-[3-[4-(2-hydroxyethyl)phenyl]propyl]-4-phenyl-1,2-thiazolidine-2-carboxylic acid

C21H25NO3S — CID 19821015

IUPAC4-[3-[4-(2-hydroxyethyl)phenyl]propyl]-4-phenyl-1,2-thiazolidine-2-carboxylic acid
SMILESO=C(O)N1CC(CCCc2ccc(CCO)cc2)(c2ccccc2)CS1
InChIInChI=1S/C21H25NO3S/c23-14-12-18-10-8-17(9-11-18)5-4-13-21(19-6-2-1-3-7-19)15-22(20(24)25)26-16-21/h1-3,6-11,23H,4-5,12-16H2,(H,24,25)
InChIKeyODUNVNVRTSGTOM-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.12
Rot. Bonds7

About 4-[3-[4-(2-hydroxyethyl)phenyl]propyl]-4-phenyl-1,2-thiazolidine-2-carboxylic acid

4-[3-[4-(2-hydroxyethyl)phenyl]propyl]-4-phenyl-1,2-thiazolidine-2-carboxylic acid (PubChem CID 19821015) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 4-[3-[4-(2-hydroxyethyl)phenyl]propyl]-4-phenyl-1,2-thiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-(2-hydroxyethyl)phenyl]propyl]-4-phenyl-1,2-thiazolidine-2-carboxylic acid
PubChem CID19821015
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name4-[3-[4-(2-hydroxyethyl)phenyl]propyl]-4-phenyl-1,2-thiazolidine-2-carboxylic acid
SMILESO=C(O)N1CC(CCCc2ccc(CCO)cc2)(c2ccccc2)CS1
InChIInChI=1S/C21H25NO3S/c23-14-12-18-10-8-17(9-11-18)5-4-13-21(19-6-2-1-3-7-19)15-22(20(24)25)26-16-21/h1-3,6-11,23H,4-5,12-16H2,(H,24,25)
InChIKeyODUNVNVRTSGTOM-UHFFFAOYSA-N
XLogP4.12
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-hydroxyethyl)phenyl]propyl]-4-phenyl-1,2-thiazolidine-2-carboxylic acid?
The IUPAC name of 4-[3-[4-(2-hydroxyethyl)phenyl]propyl]-4-phenyl-1,2-thiazolidine-2-carboxylic acid (CID 19821015) is 4-[3-[4-(2-hydroxyethyl)phenyl]propyl]-4-phenyl-1,2-thiazolidine-2-carboxylic acid.
What is the SMILES notation for 4-[3-[4-(2-hydroxyethyl)phenyl]propyl]-4-phenyl-1,2-thiazolidine-2-carboxylic acid?
The canonical SMILES for 4-[3-[4-(2-hydroxyethyl)phenyl]propyl]-4-phenyl-1,2-thiazolidine-2-carboxylic acid is O=C(O)N1CC(CCCc2ccc(CCO)cc2)(c2ccccc2)CS1.
What is the InChIKey of 4-[3-[4-(2-hydroxyethyl)phenyl]propyl]-4-phenyl-1,2-thiazolidine-2-carboxylic acid?
The InChIKey is ODUNVNVRTSGTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c23-14-12-18-10-8-17(9-11-18)5-4-13-21(19-6-2-1-3-7-19)15-22(20(24)25)26-16-21/h1-3,6-11,23H,4-5,12-16H2,(H,24,25).
What are the key properties of 4-[3-[4-(2-hydroxyethyl)phenyl]propyl]-4-phenyl-1,2-thiazolidine-2-carboxylic acid?
4-[3-[4-(2-hydroxyethyl)phenyl]propyl]-4-phenyl-1,2-thiazolidine-2-carboxylic acid has a molecular weight of 371.50 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-hydroxyethyl)phenyl]propyl]-4-phenyl-1,2-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 19821015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).