(4R)-2-(2-hydroxy-3-methoxyphenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylic acid

C19H19NO5S — CID 54586085

IUPAC(4R)-2-(2-hydroxy-3-methoxyphenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cccc(C2SC[C@@H](C(=O)O)N2C(=O)Cc2ccccc2)c1O
InChIInChI=1S/C19H19NO5S/c1-25-15-9-5-8-13(17(15)22)18-20(14(11-26-18)19(23)24)16(21)10-12-6-3-2-4-7-12/h2-9,14,18,22H,10-11H2,1H3,(H,23,24)/t14-,18?/m0/s1
InChIKeyRFIAJQCMMTVJDJ-PIVQAISJSA-N
MW373.43 g/mol
LogP2.67
Rot. Bonds5

About (4R)-2-(2-hydroxy-3-methoxyphenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-2-(2-hydroxy-3-methoxyphenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 54586085) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is (4R)-2-(2-hydroxy-3-methoxyphenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-(2-hydroxy-3-methoxyphenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID54586085
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name(4R)-2-(2-hydroxy-3-methoxyphenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cccc(C2SC[C@@H](C(=O)O)N2C(=O)Cc2ccccc2)c1O
InChIInChI=1S/C19H19NO5S/c1-25-15-9-5-8-13(17(15)22)18-20(14(11-26-18)19(23)24)16(21)10-12-6-3-2-4-7-12/h2-9,14,18,22H,10-11H2,1H3,(H,23,24)/t14-,18?/m0/s1
InChIKeyRFIAJQCMMTVJDJ-PIVQAISJSA-N
XLogP2.67
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(2-hydroxy-3-methoxyphenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-2-(2-hydroxy-3-methoxyphenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylic acid (CID 54586085) is (4R)-2-(2-hydroxy-3-methoxyphenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-2-(2-hydroxy-3-methoxyphenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-2-(2-hydroxy-3-methoxyphenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylic acid is COc1cccc(C2SC[C@@H](C(=O)O)N2C(=O)Cc2ccccc2)c1O.
What is the InChIKey of (4R)-2-(2-hydroxy-3-methoxyphenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is RFIAJQCMMTVJDJ-PIVQAISJSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-25-15-9-5-8-13(17(15)22)18-20(14(11-26-18)19(23)24)16(21)10-12-6-3-2-4-7-12/h2-9,14,18,22H,10-11H2,1H3,(H,23,24)/t14-,18?/m0/s1.
What are the key properties of (4R)-2-(2-hydroxy-3-methoxyphenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-2-(2-hydroxy-3-methoxyphenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 373.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(2-hydroxy-3-methoxyphenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 54586085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).