2-[5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde

C14H16N2O4S — CID 174547668

IUPAC2-[5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde
SMILESCC1(C)SCN(Cc2ccccc2[N+](=O)[O-])C1C(=O)C=O
InChIInChI=1S/C14H16N2O4S/c1-14(2)13(12(18)8-17)15(9-21-14)7-10-5-3-4-6-11(10)16(19)20/h3-6,8,13H,7,9H2,1-2H3
InChIKeyWZZNVTYSXPPUPE-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.02
Rot. Bonds5

About 2-[5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde

2-[5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde (PubChem CID 174547668) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde
PubChem CID174547668
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-[5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde
SMILESCC1(C)SCN(Cc2ccccc2[N+](=O)[O-])C1C(=O)C=O
InChIInChI=1S/C14H16N2O4S/c1-14(2)13(12(18)8-17)15(9-21-14)7-10-5-3-4-6-11(10)16(19)20/h3-6,8,13H,7,9H2,1-2H3
InChIKeyWZZNVTYSXPPUPE-UHFFFAOYSA-N
XLogP2.02
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde 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

4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
CID 80702501
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425
6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one
CID 67229702
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-oxazolidine
CID 151165345
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
6-hydroxy-3,4,4-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one
CID 67229575
[1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637573
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid
CID 66442950

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde (CID 174547668) is 2-[5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde is CC1(C)SCN(Cc2ccccc2[N+](=O)[O-])C1C(=O)C=O.
What is the InChIKey of 2-[5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde?
The InChIKey is WZZNVTYSXPPUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-14(2)13(12(18)8-17)15(9-21-14)7-10-5-3-4-6-11(10)16(19)20/h3-6,8,13H,7,9H2,1-2H3.
What are the key properties of 2-[5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde?
2-[5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde has a molecular weight of 308.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174547668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).