(2S,4S)-2-(3-ethoxy-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C12H15NO4S — CID 866464

IUPAC(2S,4S)-2-(3-ethoxy-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1cccc([C@H]2N[C@@H](C(=O)O)CS2)c1O
InChIInChI=1S/C12H15NO4S/c1-2-17-9-5-3-4-7(10(9)14)11-13-8(6-18-11)12(15)16/h3-5,8,11,13-14H,2,6H2,1H3,(H,15,16)/t8-,11+/m1/s1
InChIKeyDVUQAIWIFSLEGB-KCJUWKMLSA-N
MW269.32 g/mol
LogP1.58
Rot. Bonds4

About (2S,4S)-2-(3-ethoxy-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

(2S,4S)-2-(3-ethoxy-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 866464) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (2S,4S)-2-(3-ethoxy-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(3-ethoxy-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID866464
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(2S,4S)-2-(3-ethoxy-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1cccc([C@H]2N[C@@H](C(=O)O)CS2)c1O
InChIInChI=1S/C12H15NO4S/c1-2-17-9-5-3-4-7(10(9)14)11-13-8(6-18-11)12(15)16/h3-5,8,11,13-14H,2,6H2,1H3,(H,15,16)/t8-,11+/m1/s1
InChIKeyDVUQAIWIFSLEGB-KCJUWKMLSA-N
XLogP1.58
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 686230
(2S,4R)-2-(3,4-diethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 703230
2-(2-hydroxy-3-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 53270178
(4R)-2-(2-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 22827572
(2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 817643
(2R,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 817644
2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 46736084
(2S,4S)-2-[4-(carboxymethoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40651095
(2S,4R)-2-[4-(carboxymethoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40651093
(2R,4S)-2-(4-benzoyloxy-3-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7280010
(2R,4R)-2-(4-benzoyloxy-3-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7280005
(2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1088908

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(3-ethoxy-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-2-(3-ethoxy-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 866464) is (2S,4S)-2-(3-ethoxy-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(3-ethoxy-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(3-ethoxy-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is CCOc1cccc([C@H]2N[C@@H](C(=O)O)CS2)c1O.
What is the InChIKey of (2S,4S)-2-(3-ethoxy-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is DVUQAIWIFSLEGB-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-2-17-9-5-3-4-7(10(9)14)11-13-8(6-18-11)12(15)16/h3-5,8,11,13-14H,2,6H2,1H3,(H,15,16)/t8-,11+/m1/s1.
What are the key properties of (2S,4S)-2-(3-ethoxy-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-2-(3-ethoxy-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(3-ethoxy-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 866464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).