[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone

C20H21N3O4S — CID 2561505

IUPAC[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone
SMILESCC[C@@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O4S/c1-4-16-12-28-20(21-15-7-5-6-13(2)10-15)22(16)19(24)14-8-9-18(27-3)17(11-14)23(25)26/h5-11,16H,4,12H2,1-3H3/b21-20-/t16-/m1/s1
InChIKeyPLLFVBNYFIYRKB-MODMUFLJSA-N
MW399.47 g/mol
LogP4.57
Rot. Bonds5

About [(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone

[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone (PubChem CID 2561505) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is [(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone
PubChem CID2561505
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone
SMILESCC[C@@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O4S/c1-4-16-12-28-20(21-15-7-5-6-13(2)10-15)22(16)19(24)14-8-9-18(27-3)17(11-14)23(25)26/h5-11,16H,4,12H2,1-3H3/b21-20-/t16-/m1/s1
InChIKeyPLLFVBNYFIYRKB-MODMUFLJSA-N
XLogP4.57
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.57
H-Bond Donors ≤ 50
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 [(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone 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

(4-methoxy-3-nitrophenyl)-[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone
CID 8839927
[(4S)-2-(2-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 8913215
2-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]benzonitrile
CID 8780943
1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-methylphenoxy)ethanone
CID 7915971
3-[[3-(4-methoxy-3-nitrobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
CID 3293753
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7353856
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
(4-methoxyphenyl)-[(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone
CID 8839909
[2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80662603
[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 1245939
(4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 94616465

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone?
The IUPAC name of [(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone (CID 2561505) is [(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone.
What is the SMILES notation for [(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone?
The canonical SMILES for [(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone is CC[C@@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of [(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone?
The InChIKey is PLLFVBNYFIYRKB-MODMUFLJSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-16-12-28-20(21-15-7-5-6-13(2)10-15)22(16)19(24)14-8-9-18(27-3)17(11-14)23(25)26/h5-11,16H,4,12H2,1-3H3/b21-20-/t16-/m1/s1.
What are the key properties of [(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone?
[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone has a molecular weight of 399.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone is sourced from PubChem (CID 2561505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).