2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide

C16H20N4O4S — CID 135673114

IUPAC2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCC[C@@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])S1
InChIInChI=1S/C16H20N4O4S/c1-4-10(3)17-16-19-15(22)13(25-16)8-14(21)18-11-6-5-9(2)7-12(11)20(23)24/h5-7,10,13H,4,8H2,1-3H3,(H,18,21)(H,17,19,22)/t10-,13+/m1/s1
InChIKeyBLNOHKMLRYGEBR-MFKMUULPSA-N
MW364.43 g/mol
LogP2.62
Rot. Bonds6

About 2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide

2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 135673114) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide
PubChem CID135673114
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCC[C@@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])S1
InChIInChI=1S/C16H20N4O4S/c1-4-10(3)17-16-19-15(22)13(25-16)8-14(21)18-11-6-5-9(2)7-12(11)20(23)24/h5-7,10,13H,4,8H2,1-3H3,(H,18,21)(H,17,19,22)/t10-,13+/m1/s1
InChIKeyBLNOHKMLRYGEBR-MFKMUULPSA-N
XLogP2.62
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide 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

N-(4-methyl-2-nitrophenyl)-2-[(5R)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135692119
2-[(5R)-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 135673146
2-[(5S)-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 135673147
2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135453664
N-(4-methoxy-2-nitrophenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135725332
2-[(5S)-2-[(2S)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-chlorophenyl)acetamide
CID 135774989
N-(2-bromophenyl)-2-[(5S)-2-[(2S)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135673104
2-[(5R)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 135673097
2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 135797711
2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135691955
N-(2-chloro-5-nitrophenyl)-2-[2-(1-methoxypropan-2-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135828269
N-(2,5-dimethylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide
CID 135691431

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide (CID 135673114) is 2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide is CC[C@@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])S1.
What is the InChIKey of 2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide?
The InChIKey is BLNOHKMLRYGEBR-MFKMUULPSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-4-10(3)17-16-19-15(22)13(25-16)8-14(21)18-11-6-5-9(2)7-12(11)20(23)24/h5-7,10,13H,4,8H2,1-3H3,(H,18,21)(H,17,19,22)/t10-,13+/m1/s1.
What are the key properties of 2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide?
2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 364.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 135673114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).