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

C11H12N2O4S — CID 671609

IUPAC(2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc([C@H]2N[C@@H](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)/t8-,10+/m1/s1
InChIKeyXCCZFOBFTQIDBX-SCZZXKLOSA-N
MW268.29 g/mol
LogP1.69
Rot. Bonds3

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

(2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 671609) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is (2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID671609
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name(2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc([C@H]2N[C@@H](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)/t8-,10+/m1/s1
InChIKeyXCCZFOBFTQIDBX-SCZZXKLOSA-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'}

Analyze (2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 5066152
(2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 694997
(4R)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610558
2-(2-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2732724
(4R)-2-(4-ethylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 61146631
(4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
CID 12915760
(4R)-2-[4-[2-(4-methylphenyl)ethynyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 102101973
2-(3-bromo-4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 83229962
(2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 7280906
(2R,4S)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 40649091
2-(6-chloro-8-nitro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid
CID 53270085
2-(4-methyl-3-nitrophenyl)oxirane
CID 22499237

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid (CID 671609) is (2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid is Cc1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1[N+](=O)[O-].
What is the InChIKey of (2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XCCZFOBFTQIDBX-SCZZXKLOSA-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)/t8-,10+/m1/s1.
What are the key properties of (2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-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 (2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 671609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).