2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

C16H20N4O5S — CID 135691955

IUPAC2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)C[C@H]2S/C(=N/C(C)(C)C)NC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N4O5S/c1-16(2,3)19-15-18-14(22)12(26-15)8-13(21)17-10-6-5-9(25-4)7-11(10)20(23)24/h5-7,12H,8H2,1-4H3,(H,17,21)(H,18,19,22)/t12-/m1/s1
InChIKeyUKDWLQIQIVXESI-GFCCVEGCSA-N
MW380.43 g/mol
LogP2.32
Rot. Bonds5

About 2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 135691955) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID135691955
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Name2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)C[C@H]2S/C(=N/C(C)(C)C)NC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N4O5S/c1-16(2,3)19-15-18-14(22)12(26-15)8-13(21)17-10-6-5-9(25-4)7-11(10)20(23)24/h5-7,12H,8H2,1-4H3,(H,17,21)(H,18,19,22)/t12-/m1/s1
InChIKeyUKDWLQIQIVXESI-GFCCVEGCSA-N
XLogP2.32
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-(4-methoxy-2-nitrophenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135725332
2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135453664
2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 136828528
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135444380
2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 86261510
N-(2-methoxy-4-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135953982
2-[(5S)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 135691940
N-(4-methyl-2-nitrophenyl)-2-[(5R)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135692119
N-(2,5-dimethoxyphenyl)-2-[(5R)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691540
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-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 135673114

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 135691955) is 2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)C[C@H]2S/C(=N/C(C)(C)C)NC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is UKDWLQIQIVXESI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-16(2,3)19-15-18-14(22)12(26-15)8-13(21)17-10-6-5-9(25-4)7-11(10)20(23)24/h5-7,12H,8H2,1-4H3,(H,17,21)(H,18,19,22)/t12-/m1/s1.
What are the key properties of 2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 380.43 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 135691955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).