(4S)-5,5-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid

C12H14N2O4S — CID 2817439

IUPAC(4S)-5,5-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SC(c2cccc([N+](=O)[O-])c2)N[C@H]1C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-12(2)9(11(15)16)13-10(19-12)7-4-3-5-8(6-7)14(17)18/h3-6,9-10,13H,1-2H3,(H,15,16)/t9-,10?/m0/s1
InChIKeyXDUYZVGWRAFEKL-RGURZIINSA-N
MW282.32 g/mol
LogP2.16
Rot. Bonds3

About (4S)-5,5-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid

(4S)-5,5-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 2817439) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID2817439
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name(4S)-5,5-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SC(c2cccc([N+](=O)[O-])c2)N[C@H]1C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-12(2)9(11(15)16)13-10(19-12)7-4-3-5-8(6-7)14(17)18/h3-6,9-10,13H,1-2H3,(H,15,16)/t9-,10?/m0/s1
InChIKeyXDUYZVGWRAFEKL-RGURZIINSA-N
XLogP2.16
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.16
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 (4S)-5,5-dimethyl-2-(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

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-5,5-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid (CID 2817439) is (4S)-5,5-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-5,5-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-5,5-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid is CC1(C)SC(c2cccc([N+](=O)[O-])c2)N[C@H]1C(=O)O.
What is the InChIKey of (4S)-5,5-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XDUYZVGWRAFEKL-RGURZIINSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-12(2)9(11(15)16)13-10(19-12)7-4-3-5-8(6-7)14(17)18/h3-6,9-10,13H,1-2H3,(H,15,16)/t9-,10?/m0/s1.
What are the key properties of (4S)-5,5-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
(4S)-5,5-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 2817439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).