(2R,4S)-4-(3-methylphenyl)-1,3-thiazolidine-2-carboxylic acid

C11H13NO2S — CID 93020089

IUPAC(2R,4S)-4-(3-methylphenyl)-1,3-thiazolidine-2-carboxylic acid
SMILESCc1cccc([C@H]2CS[C@H](C(=O)O)N2)c1
InChIInChI=1S/C11H13NO2S/c1-7-3-2-4-8(5-7)9-6-15-10(12-9)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/t9-,10-/m1/s1
InChIKeyQIYIGPHEXARMPU-NXEZZACHSA-N
MW223.30 g/mol
LogP1.78
Rot. Bonds2

About (2R,4S)-4-(3-methylphenyl)-1,3-thiazolidine-2-carboxylic acid

(2R,4S)-4-(3-methylphenyl)-1,3-thiazolidine-2-carboxylic acid (PubChem CID 93020089) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is (2R,4S)-4-(3-methylphenyl)-1,3-thiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-(3-methylphenyl)-1,3-thiazolidine-2-carboxylic acid
PubChem CID93020089
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name(2R,4S)-4-(3-methylphenyl)-1,3-thiazolidine-2-carboxylic acid
SMILESCc1cccc([C@H]2CS[C@H](C(=O)O)N2)c1
InChIInChI=1S/C11H13NO2S/c1-7-3-2-4-8(5-7)9-6-15-10(12-9)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/t9-,10-/m1/s1
InChIKeyQIYIGPHEXARMPU-NXEZZACHSA-N
XLogP1.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R)-4-(5-methylfuran-2-yl)-1,3-thiazolidine-2-carboxylic acid
CID 93020096
trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 28912189
(2S,3S)-3-(3-methylphenyl)pyrrolidine-2-carboxylic acid
CID 124509776
trans-(1R,3R)-3-(3-methylphenyl)cyclopentane-1-carboxylic acid
CID 95438610
3-(3-methylphenyl)oxirane-2-carboxylic acid
CID 53256654
(2S,5S)-2-(4-bromophenyl)-5-(3-methylphenyl)pyrrolidine
CID 162419383
2-(3-methylphenyl)pyrrolidine;hydrochloride
CID 45156256
(2R,4R)-3-acetyl-2-(3-methylphenyl)-1,3-thiazolidine-4-carboxylate
CID 6948542
trans-(1R,2S)-1-amino-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 95002552
(2R)-2-(3-methylphenyl)azepane
CID 7048257
ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate
CID 67205661
2-acetyl-1,3-thiazolidine-4-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 70384271

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(3-methylphenyl)-1,3-thiazolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-(3-methylphenyl)-1,3-thiazolidine-2-carboxylic acid (CID 93020089) is (2R,4S)-4-(3-methylphenyl)-1,3-thiazolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-(3-methylphenyl)-1,3-thiazolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-(3-methylphenyl)-1,3-thiazolidine-2-carboxylic acid is Cc1cccc([C@H]2CS[C@H](C(=O)O)N2)c1.
What is the InChIKey of (2R,4S)-4-(3-methylphenyl)-1,3-thiazolidine-2-carboxylic acid?
The InChIKey is QIYIGPHEXARMPU-NXEZZACHSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-7-3-2-4-8(5-7)9-6-15-10(12-9)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/t9-,10-/m1/s1.
What are the key properties of (2R,4S)-4-(3-methylphenyl)-1,3-thiazolidine-2-carboxylic acid?
(2R,4S)-4-(3-methylphenyl)-1,3-thiazolidine-2-carboxylic acid has a molecular weight of 223.30 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(3-methylphenyl)-1,3-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 93020089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).