2-(2-cyclopentylimino-3-methyl-1,3-thiazol-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide;hydrochloride

C17H20ClFN4O3S — CID 25120306

IUPAC2-(2-cyclopentylimino-3-methyl-1,3-thiazol-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide;hydrochloride
SMILESCl.Cn1c(CC(=O)Nc2cc([N+](=O)[O-])ccc2F)cs/c1=N\C1CCCC1
InChIInChI=1S/C17H19FN4O3S.ClH/c1-21-13(10-26-17(21)19-11-4-2-3-5-11)9-16(23)20-15-8-12(22(24)25)6-7-14(15)18;/h6-8,10-11H,2-5,9H2,1H3,(H,20,23);1H/b19-17-;
InChIKeyCLRSIOCXWUASLG-HGMLFDQWSA-N
MW414.89 g/mol
LogP3.58
Rot. Bonds5

About 2-(2-cyclopentylimino-3-methyl-1,3-thiazol-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide;hydrochloride

2-(2-cyclopentylimino-3-methyl-1,3-thiazol-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide;hydrochloride (PubChem CID 25120306) has the molecular formula C17H20ClFN4O3S and a molecular weight of 414.89 g/mol. Its IUPAC name is 2-(2-cyclopentylimino-3-methyl-1,3-thiazol-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(2-cyclopentylimino-3-methyl-1,3-thiazol-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide;hydrochloride
PubChem CID25120306
Molecular FormulaC17H20ClFN4O3S
Molecular Weight414.89 g/mol
Exact Mass414.09
IUPAC Name2-(2-cyclopentylimino-3-methyl-1,3-thiazol-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide;hydrochloride
SMILESCl.Cn1c(CC(=O)Nc2cc([N+](=O)[O-])ccc2F)cs/c1=N\C1CCCC1
InChIInChI=1S/C17H19FN4O3S.ClH/c1-21-13(10-26-17(21)19-11-4-2-3-5-11)9-16(23)20-15-8-12(22(24)25)6-7-14(15)18;/h6-8,10-11H,2-5,9H2,1H3,(H,20,23);1H/b19-17-;
InChIKeyCLRSIOCXWUASLG-HGMLFDQWSA-N
XLogP3.58
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', '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

2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride
CID 22347741
N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497
N-(2-fluoro-5-nitrophenyl)cyclopropanecarboxamide
CID 675675
N,N'-bis(2-fluoro-5-nitrophenyl)pentanediamide
CID 3363812
N-(2-fluoro-5-nitrophenyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
CID 7467427
N-(2-fluoro-5-nitrophenyl)-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetamide
CID 55394201
N-(2-fluoro-5-nitrophenyl)-2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800674
2-(4-chlorophenyl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 7501336
N-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 7804955
(2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide
CID 124507454
N-(2-cyclohexylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 67349054
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508455

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentylimino-3-methyl-1,3-thiazol-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide;hydrochloride?
The IUPAC name of 2-(2-cyclopentylimino-3-methyl-1,3-thiazol-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide;hydrochloride (CID 25120306) is 2-(2-cyclopentylimino-3-methyl-1,3-thiazol-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(2-cyclopentylimino-3-methyl-1,3-thiazol-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide;hydrochloride?
The canonical SMILES for 2-(2-cyclopentylimino-3-methyl-1,3-thiazol-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide;hydrochloride is Cl.Cn1c(CC(=O)Nc2cc([N+](=O)[O-])ccc2F)cs/c1=N\C1CCCC1.
What is the InChIKey of 2-(2-cyclopentylimino-3-methyl-1,3-thiazol-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide;hydrochloride?
The InChIKey is CLRSIOCXWUASLG-HGMLFDQWSA-N. The full InChI is InChI=1S/C17H19FN4O3S.ClH/c1-21-13(10-26-17(21)19-11-4-2-3-5-11)9-16(23)20-15-8-12(22(24)25)6-7-14(15)18;/h6-8,10-11H,2-5,9H2,1H3,(H,20,23);1H/b19-17-;.
What are the key properties of 2-(2-cyclopentylimino-3-methyl-1,3-thiazol-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide;hydrochloride?
2-(2-cyclopentylimino-3-methyl-1,3-thiazol-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide;hydrochloride has a molecular weight of 414.89 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentylimino-3-methyl-1,3-thiazol-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide;hydrochloride is sourced from PubChem (CID 25120306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).