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

C10H10N2O4S — CID 699360

IUPAC(2S,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@@H](c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C10H10N2O4S/c13-10(14)8-5-17-9(11-8)6-1-3-7(4-2-6)12(15)16/h1-4,8-9,11H,5H2,(H,13,14)/t8-,9-/m0/s1
InChIKeyWHEHQPOUIXMETN-IUCAKERBSA-N
MW254.27 g/mol
LogP1.38
Rot. Bonds3

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

(2S,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 699360) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is (2S,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID699360
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name(2S,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@@H](c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C10H10N2O4S/c13-10(14)8-5-17-9(11-8)6-1-3-7(4-2-6)12(15)16/h1-4,8-9,11H,5H2,(H,13,14)/t8-,9-/m0/s1
InChIKeyWHEHQPOUIXMETN-IUCAKERBSA-N
XLogP1.38
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-Nitrophenyl)-1,3-thiazolidine
CID 2771066
4-(3-Nitrobenzylthio)-2-aminobutanoic acid
CID 44408227
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-nitrobenzylthio)propanoic acid
CID 44581658
4-(2-Nitrobenzylthio)-2-aminobutanoic acid
CID 44408226
N-(Carboxycarbonyl)-S-(3-Nitrobenzyl)-L-Cysteine
CID 56684140
(4R)-3-(2-aminoacetyl)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 54581206
(4S)-2-(4-nitrophenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide
CID 44399783
2-(4-Nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2829675
(4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610568
(4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 12915637
4-(4-Nitrophenyl)-1,3-thiazolidine
CID 70021
S-[(4-nitrophenyl)methyl] N-[(3S)-2-oxooxolan-3-yl]carbamothioate
CID 162671276

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid (CID 699360) is (2S,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CS[C@@H](c2ccc([N+](=O)[O-])cc2)N1.
What is the InChIKey of (2S,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is WHEHQPOUIXMETN-IUCAKERBSA-N. The full InChI is InChI=1S/C10H10N2O4S/c13-10(14)8-5-17-9(11-8)6-1-3-7(4-2-6)12(15)16/h1-4,8-9,11H,5H2,(H,13,14)/t8-,9-/m0/s1.
What are the key properties of (2S,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
(2S,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 254.27 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 699360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).