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

C11H12N2O4S — CID 2876196

IUPAC2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C2NC(C(=O)O)CS2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4S/c1-6-2-3-7(4-9(6)13(16)17)10-12-8(5-18-10)11(14)15/h2-4,8,10,12H,5H2,1H3,(H,14,15)
InChIKeyXCCZFOBFTQIDBX-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.69
Rot. Bonds3

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

2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 2876196) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID2876196
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C2NC(C(=O)O)CS2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4S/c1-6-2-3-7(4-9(6)13(16)17)10-12-8(5-18-10)11(14)15/h2-4,8,10,12H,5H2,1H3,(H,14,15)
InChIKeyXCCZFOBFTQIDBX-UHFFFAOYSA-N
XLogP1.69
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.69
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

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
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
(2R)-2-[(carboxylatoformyl)amino]-3-[(3-nitrophenyl)methylsulfanyl]propanoate
CID 72200518
2-(3-Nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2787521
2-(4-Chloro-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2856300
(2S,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 699360

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid (CID 2876196) is 2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(C2NC(C(=O)O)CS2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XCCZFOBFTQIDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-6-2-3-7(4-9(6)13(16)17)10-12-8(5-18-10)11(14)15/h2-4,8,10,12H,5H2,1H3,(H,14,15).
What are the key properties of 2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 268.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 2876196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).