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

C20H21FN4O3S — CID 67351012

IUPACN-(2-fluoro-5-nitrophenyl)-N-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide
SMILESCC(=O)N(c1cc([N+](=O)[O-])ccc1F)C1CS/C(=N\CCc2ccccc2)N1C
InChIInChI=1S/C20H21FN4O3S/c1-14(26)24(18-12-16(25(27)28)8-9-17(18)21)19-13-29-20(23(19)2)22-11-10-15-6-4-3-5-7-15/h3-9,12,19H,10-11,13H2,1-2H3/b22-20-
InChIKeyFDJAIYNQDDIAAK-XDOYNYLZSA-N
MW416.48 g/mol
LogP3.69
Rot. Bonds6

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

N-(2-fluoro-5-nitrophenyl)-N-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide (PubChem CID 67351012) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is N-(2-fluoro-5-nitrophenyl)-N-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-fluoro-5-nitrophenyl)-N-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide
PubChem CID67351012
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC NameN-(2-fluoro-5-nitrophenyl)-N-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide
SMILESCC(=O)N(c1cc([N+](=O)[O-])ccc1F)C1CS/C(=N\CCc2ccccc2)N1C
InChIInChI=1S/C20H21FN4O3S/c1-14(26)24(18-12-16(25(27)28)8-9-17(18)21)19-13-29-20(23(19)2)22-11-10-15-6-4-3-5-7-15/h3-9,12,19H,10-11,13H2,1-2H3/b22-20-
InChIKeyFDJAIYNQDDIAAK-XDOYNYLZSA-N
XLogP3.69
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
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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Related Compounds

N-(2-cyclohexylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 67349054
N-benzyl-2-fluoro-N-methyl-5-nitrobenzamide
CID 43377488
2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid
CID 104571575
N-(2-fluoro-5-nitrophenyl)-4-phenylbutanamide
CID 1121904
(4-nitrophenyl) N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]carbamate
CID 176617191
(2S,3S)-1-methyl-5-nitro-2-(2-phenylethyl)-3-(trifluoromethyl)-2H-indol-3-ol
CID 134935086
2-(4-nitrophenyl)-N-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 45144977
(4aS,5S)-8-nitro-N-(2-phenylethyl)-3-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129426818
4-nitro-2-(2-phenylethylamino)benzoic acid
CID 24749556
(6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid
CID 1256330
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
(4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride
CID 162032777

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-nitrophenyl)-N-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide?
The IUPAC name of N-(2-fluoro-5-nitrophenyl)-N-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide (CID 67351012) is N-(2-fluoro-5-nitrophenyl)-N-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide.
What is the SMILES notation for N-(2-fluoro-5-nitrophenyl)-N-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide?
The canonical SMILES for N-(2-fluoro-5-nitrophenyl)-N-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide is CC(=O)N(c1cc([N+](=O)[O-])ccc1F)C1CS/C(=N\CCc2ccccc2)N1C.
What is the InChIKey of N-(2-fluoro-5-nitrophenyl)-N-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide?
The InChIKey is FDJAIYNQDDIAAK-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-14(26)24(18-12-16(25(27)28)8-9-17(18)21)19-13-29-20(23(19)2)22-11-10-15-6-4-3-5-7-15/h3-9,12,19H,10-11,13H2,1-2H3/b22-20-.
What are the key properties of N-(2-fluoro-5-nitrophenyl)-N-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide?
N-(2-fluoro-5-nitrophenyl)-N-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide has a molecular weight of 416.48 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-nitrophenyl)-N-[3-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-4-yl]acetamide is sourced from PubChem (CID 67351012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).