N-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide

C12H13N3O4S — CID 47120394

IUPACN-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
SMILESO=C(CCN1CCSC1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O4S/c16-11(5-6-14-7-8-20-12(14)17)13-9-1-3-10(4-2-9)15(18)19/h1-4H,5-8H2,(H,13,16)
InChIKeyGKUAPUIYGPMYDQ-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.09
Rot. Bonds5

About N-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide

N-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide (PubChem CID 47120394) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is N-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
PubChem CID47120394
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC NameN-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
SMILESO=C(CCN1CCSC1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O4S/c16-11(5-6-14-7-8-20-12(14)17)13-9-1-3-10(4-2-9)15(18)19/h1-4H,5-8H2,(H,13,16)
InChIKeyGKUAPUIYGPMYDQ-UHFFFAOYSA-N
XLogP2.09
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-5-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 46628946
N-[4-(hydroxymethyl)phenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 64795223
N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18097679
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide
CID 16961963
N-(3-cyanophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 9245152
methyl 2-[[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoyl]amino]acetate
CID 51241311
3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid
CID 43358194
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442805
N-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 55653197
3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide
CID 18554798
4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid
CID 43473746
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 17423799

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The IUPAC name of N-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide (CID 47120394) is N-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide.
What is the SMILES notation for N-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The canonical SMILES for N-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide is O=C(CCN1CCSC1=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The InChIKey is GKUAPUIYGPMYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-11(5-6-14-7-8-20-12(14)17)13-9-1-3-10(4-2-9)15(18)19/h1-4H,5-8H2,(H,13,16).
What are the key properties of N-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
N-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide has a molecular weight of 295.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide is sourced from PubChem (CID 47120394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).