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

C13H15N3O4S — CID 18097679

IUPACN-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
SMILESCc1c(NC(=O)CCN2CCSC2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4S/c1-9-10(3-2-4-11(9)16(19)20)14-12(17)5-6-15-7-8-21-13(15)18/h2-4H,5-8H2,1H3,(H,14,17)
InChIKeyPCENADORAAYSCM-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.40
Rot. Bonds5

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

N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide (PubChem CID 18097679) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
PubChem CID18097679
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC NameN-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
SMILESCc1c(NC(=O)CCN2CCSC2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4S/c1-9-10(3-2-4-11(9)16(19)20)14-12(17)5-6-15-7-8-21-13(15)18/h2-4H,5-8H2,1H3,(H,14,17)
InChIKeyPCENADORAAYSCM-UHFFFAOYSA-N
XLogP2.40
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.40
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
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide
CID 29354387
N-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 47120394
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 46518150
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 9395316
N-(2-methoxyphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18093399
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 33402077
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid
CID 43358194
N-(2,3-dimethylphenyl)-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 9069845
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 46639453
N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 9243763

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide (CID 18097679) is N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide is Cc1c(NC(=O)CCN2CCSC2=O)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The InChIKey is PCENADORAAYSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-9-10(3-2-4-11(9)16(19)20)14-12(17)5-6-15-7-8-21-13(15)18/h2-4H,5-8H2,1H3,(H,14,17).
What are the key properties of N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide has a molecular weight of 309.35 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide is sourced from PubChem (CID 18097679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).