N-(2-fluorophenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide

C20H23FN4O2S — CID 135426281

IUPACN-(2-fluorophenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
SMILESCC1=C/C(=N\N=C2\NC(=O)C(CC(=O)Nc3ccccc3F)S2)CC(C)(C)C1
InChIInChI=1S/C20H23FN4O2S/c1-12-8-13(11-20(2,3)10-12)24-25-19-23-18(27)16(28-19)9-17(26)22-15-7-5-4-6-14(15)21/h4-8,16H,9-11H2,1-3H3,(H,22,26)(H,23,25,27)/b24-13+
InChIKeyMVGNAKQRMLHXJX-ZMOGYAJESA-N
MW402.50 g/mol
LogP3.86
Rot. Bonds4

About N-(2-fluorophenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide

N-(2-fluorophenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135426281) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
PubChem CID135426281
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC NameN-(2-fluorophenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
SMILESCC1=C/C(=N\N=C2\NC(=O)C(CC(=O)Nc3ccccc3F)S2)CC(C)(C)C1
InChIInChI=1S/C20H23FN4O2S/c1-12-8-13(11-20(2,3)10-12)24-25-19-23-18(27)16(28-19)9-17(26)22-15-7-5-4-6-14(15)21/h4-8,16H,9-11H2,1-3H3,(H,22,26)(H,23,25,27)/b24-13+
InChIKeyMVGNAKQRMLHXJX-ZMOGYAJESA-N
XLogP3.86
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135419165
N-{2-[5-Hydroxy-3-(pentylsulfanyl)-1,2,4-triazin-6-YL]phenyl}acetamide
CID 135460602
2-[2-(2-cycloheptylidenehydrazinyl)-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide
CID 135735433
2-[(6-methyl-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)thio]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135398997
2-[(2Z)-4-oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 137241419
2-(5-Hydroxy-6-methyl-[1,2,4]triazin-3-ylsulfanyl)-N-o-tolyl-acetamide
CID 135437943
2-[2-(Cycloheptylidene-hydrazono)-4-hydroxy-2,5-dihydro-thiazol-5-yl]-N-(2-trifluoromethyl-phenyl)-acetamide
CID 135693223
N-[2-(3-butylsulfanyl-5-oxo-2H-1,2,4-triazin-6-yl)phenyl]acetamide
CID 135401722
2-{2-[(1-cyclohexylethylidene)hydrazono]-4-hydroxy-2,5-dihydro-1,3-thiazol-5-yl}-N-(2-fluorophenyl)acetamide
CID 135426268
2-((6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(m-tolyl)acetamide
CID 135424399
N-[2-(5-oxo-3-propylsulfanyl-2H-1,2,4-triazin-6-yl)phenyl]propanamide
CID 135436886
N-(4-methylphenyl)-2-[(2E)-4-oxo-2-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135439793

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide (CID 135426281) is N-(2-fluorophenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is CC1=C/C(=N\N=C2\NC(=O)C(CC(=O)Nc3ccccc3F)S2)CC(C)(C)C1.
What is the InChIKey of N-(2-fluorophenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is MVGNAKQRMLHXJX-ZMOGYAJESA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-12-8-13(11-20(2,3)10-12)24-25-19-23-18(27)16(28-19)9-17(26)22-15-7-5-4-6-14(15)21/h4-8,16H,9-11H2,1-3H3,(H,22,26)(H,23,25,27)/b24-13+.
What are the key properties of N-(2-fluorophenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
N-(2-fluorophenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 402.50 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135426281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).