(2R,4S)-2-(2-hydroxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C12H15NO3S — CID 23241428

IUPAC(2R,4S)-2-(2-hydroxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)S[C@H](c2ccccc2O)N[C@H]1C(=O)O
InChIInChI=1S/C12H15NO3S/c1-12(2)9(11(15)16)13-10(17-12)7-5-3-4-6-8(7)14/h3-6,9-10,13-14H,1-2H3,(H,15,16)/t9-,10+/m0/s1
InChIKeyHRLVWWHWYVOSPG-VHSXEESVSA-N
MW253.32 g/mol
LogP1.96
Rot. Bonds2

About (2R,4S)-2-(2-hydroxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

(2R,4S)-2-(2-hydroxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 23241428) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (2R,4S)-2-(2-hydroxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-(2-hydroxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID23241428
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(2R,4S)-2-(2-hydroxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)S[C@H](c2ccccc2O)N[C@H]1C(=O)O
InChIInChI=1S/C12H15NO3S/c1-12(2)9(11(15)16)13-10(17-12)7-5-3-4-6-8(7)14/h3-6,9-10,13-14H,1-2H3,(H,15,16)/t9-,10+/m0/s1
InChIKeyHRLVWWHWYVOSPG-VHSXEESVSA-N
XLogP1.96
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2R,4S)-2-(2-hydroxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4S)-2-(2-hydroxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 23241428) is (2R,4S)-2-(2-hydroxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-(2-hydroxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4S)-2-(2-hydroxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC1(C)S[C@H](c2ccccc2O)N[C@H]1C(=O)O.
What is the InChIKey of (2R,4S)-2-(2-hydroxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HRLVWWHWYVOSPG-VHSXEESVSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-12(2)9(11(15)16)13-10(17-12)7-5-3-4-6-8(7)14/h3-6,9-10,13-14H,1-2H3,(H,15,16)/t9-,10+/m0/s1.
What are the key properties of (2R,4S)-2-(2-hydroxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
(2R,4S)-2-(2-hydroxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 253.32 g/mol, XLogP of 1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(2-hydroxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 23241428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).