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

C13H15NO4S2 — CID 12915713

IUPAC(4R)-2-(3-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSC(c2cccc(O)c2)N1C(=O)CCS
InChIInChI=1S/C13H15NO4S2/c15-9-3-1-2-8(6-9)12-14(11(16)4-5-19)10(7-20-12)13(17)18/h1-3,6,10,12,15,19H,4-5,7H2,(H,17,18)/t10-,12?/m0/s1
InChIKeyYSMCXAMWZOAGTK-NUHJPDEHSA-N
MW313.40 g/mol
LogP1.74
Rot. Bonds4

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

(4R)-2-(3-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12915713) has the molecular formula C13H15NO4S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (4R)-2-(3-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-(3-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID12915713
Molecular FormulaC13H15NO4S2
Molecular Weight313.40 g/mol
Exact Mass313.04
IUPAC Name(4R)-2-(3-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSC(c2cccc(O)c2)N1C(=O)CCS
InChIInChI=1S/C13H15NO4S2/c15-9-3-1-2-8(6-9)12-14(11(16)4-5-19)10(7-20-12)13(17)18/h1-3,6,10,12,15,19H,4-5,7H2,(H,17,18)/t10-,12?/m0/s1
InChIKeyYSMCXAMWZOAGTK-NUHJPDEHSA-N
XLogP1.74
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(3-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-2-(3-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 12915713) is (4R)-2-(3-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-2-(3-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-2-(3-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CSC(c2cccc(O)c2)N1C(=O)CCS.
What is the InChIKey of (4R)-2-(3-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YSMCXAMWZOAGTK-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H15NO4S2/c15-9-3-1-2-8(6-9)12-14(11(16)4-5-19)10(7-20-12)13(17)18/h1-3,6,10,12,15,19H,4-5,7H2,(H,17,18)/t10-,12?/m0/s1.
What are the key properties of (4R)-2-(3-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-2-(3-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(3-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12915713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).