N-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide

C11H11N3O3S — CID 50878483

IUPACN-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide
SMILESCN1CCS/C1=N\C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N3O3S/c1-13-6-7-18-11(13)12-10(15)8-2-4-9(5-3-8)14(16)17/h2-5H,6-7H2,1H3/b12-11-
InChIKeyPJNYQQKJKOZHML-QXMHVHEDSA-N
MW265.29 g/mol
LogP1.77
Rot. Bonds2

About N-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide

N-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide (PubChem CID 50878483) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is N-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide
PubChem CID50878483
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC NameN-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide
SMILESCN1CCS/C1=N\C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N3O3S/c1-13-6-7-18-11(13)12-10(15)8-2-4-9(5-3-8)14(16)17/h2-5H,6-7H2,1H3/b12-11-
InChIKeyPJNYQQKJKOZHML-QXMHVHEDSA-N
XLogP1.77
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide?
The IUPAC name of N-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide (CID 50878483) is N-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide.
What is the SMILES notation for N-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide?
The canonical SMILES for N-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide is CN1CCS/C1=N\C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide?
The InChIKey is PJNYQQKJKOZHML-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-13-6-7-18-11(13)12-10(15)8-2-4-9(5-3-8)14(16)17/h2-5H,6-7H2,1H3/b12-11-.
What are the key properties of N-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide?
N-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide has a molecular weight of 265.29 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide is sourced from PubChem (CID 50878483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).