(2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid

C13H15NO3S2 — CID 133064143

IUPAC(2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC[C@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccccc1S
InChIInChI=1S/C13H15NO3S2/c1-2-11-14(9(7-19-11)13(16)17)12(15)8-5-3-4-6-10(8)18/h3-6,9,11,18H,2,7H2,1H3,(H,16,17)/t9-,11+/m0/s1
InChIKeyBSUSEWAWDKOUTJ-GXSJLCMTSA-N
MW297.40 g/mol
LogP2.35
Rot. Bonds3

About (2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid

(2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 133064143) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID133064143
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Name(2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC[C@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccccc1S
InChIInChI=1S/C13H15NO3S2/c1-2-11-14(9(7-19-11)13(16)17)12(15)8-5-3-4-6-10(8)18/h3-6,9,11,18H,2,7H2,1H3,(H,16,17)/t9-,11+/m0/s1
InChIKeyBSUSEWAWDKOUTJ-GXSJLCMTSA-N
XLogP2.35
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791651
(2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 809620
(2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 809608
2-ethyl-3-(2-methyl-2-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792877
2-ethyl-3-(3-hydroxypyridine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791486
2-ethyl-3-(2-fluoro-6-hydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 107013591
3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256
3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 107971445
3-(3,5-dimethylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792348
2-ethyl-3-(3-methylthiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792553
3-[(2-bromophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63781929
2-ethyl-3-(3-methylpyridine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63790769

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid (CID 133064143) is (2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid is CC[C@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccccc1S.
What is the InChIKey of (2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BSUSEWAWDKOUTJ-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H15NO3S2/c1-2-11-14(9(7-19-11)13(16)17)12(15)8-5-3-4-6-10(8)18/h3-6,9,11,18H,2,7H2,1H3,(H,16,17)/t9-,11+/m0/s1.
What are the key properties of (2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 133064143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).