N-(2-fluoro-5-nitrophenyl)-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide

C20H21FN4O3S — CID 67351008

IUPACN-(2-fluoro-5-nitrophenyl)-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide
SMILESCN1/C(=N/CCc2ccccc2)SCC1CC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C20H21FN4O3S/c1-24-16(13-29-20(24)22-10-9-14-5-3-2-4-6-14)12-19(26)23-18-11-15(25(27)28)7-8-17(18)21/h2-8,11,16H,9-10,12-13H2,1H3,(H,23,26)/b22-20-
InChIKeyNEWFNURPOXBMPM-XDOYNYLZSA-N
MW416.48 g/mol
LogP3.71
Rot. Bonds7

About N-(2-fluoro-5-nitrophenyl)-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide

N-(2-fluoro-5-nitrophenyl)-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide (PubChem CID 67351008) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is N-(2-fluoro-5-nitrophenyl)-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-fluoro-5-nitrophenyl)-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide
PubChem CID67351008
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC NameN-(2-fluoro-5-nitrophenyl)-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide
SMILESCN1/C(=N/CCc2ccccc2)SCC1CC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C20H21FN4O3S/c1-24-16(13-29-20(24)22-10-9-14-5-3-2-4-6-14)12-19(26)23-18-11-15(25(27)28)7-8-17(18)21/h2-8,11,16H,9-10,12-13H2,1H3,(H,23,26)/b22-20-
InChIKeyNEWFNURPOXBMPM-XDOYNYLZSA-N
XLogP3.71
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-fluoro-5-nitrophenyl)-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide?
The IUPAC name of N-(2-fluoro-5-nitrophenyl)-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide (CID 67351008) is N-(2-fluoro-5-nitrophenyl)-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide.
What is the SMILES notation for N-(2-fluoro-5-nitrophenyl)-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide?
The canonical SMILES for N-(2-fluoro-5-nitrophenyl)-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide is CN1/C(=N/CCc2ccccc2)SCC1CC(=O)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-(2-fluoro-5-nitrophenyl)-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide?
The InChIKey is NEWFNURPOXBMPM-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-24-16(13-29-20(24)22-10-9-14-5-3-2-4-6-14)12-19(26)23-18-11-15(25(27)28)7-8-17(18)21/h2-8,11,16H,9-10,12-13H2,1H3,(H,23,26)/b22-20-.
What are the key properties of N-(2-fluoro-5-nitrophenyl)-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide?
N-(2-fluoro-5-nitrophenyl)-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide has a molecular weight of 416.48 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-nitrophenyl)-2-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide is sourced from PubChem (CID 67351008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).