N'-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide

C20H19FN4O2S — CID 46813112

IUPACN'-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide
SMILESCc1cccc(-n2ccnc2SCC(=O)NNC(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C20H19FN4O2S/c1-13-4-3-5-17(14(13)2)25-11-10-22-20(25)28-12-18(26)23-24-19(27)15-6-8-16(21)9-7-15/h3-11H,12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyDRGZLOZHUDOTIW-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.18
Rot. Bonds5

About N'-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide

N'-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide (PubChem CID 46813112) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is N'-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide
PubChem CID46813112
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC NameN'-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide
SMILESCc1cccc(-n2ccnc2SCC(=O)NNC(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C20H19FN4O2S/c1-13-4-3-5-17(14(13)2)25-11-10-22-20(25)28-12-18(26)23-24-19(27)15-6-8-16(21)9-7-15/h3-11H,12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyDRGZLOZHUDOTIW-UHFFFAOYSA-N
XLogP3.18
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 40685052
4-(difluoromethoxy)-N-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide
CID 46816872
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 41459961
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 41459858
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-pyridin-3-ylacetamide
CID 39761133
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 87043617
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111463207
N'-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-1,3-benzodioxole-5-carbohydrazide
CID 9020928
4-chloro-N'-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide
CID 46811521
1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 39757846
N-cyclopropyl-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-2-(4-fluorophenyl)acetamide
CID 16589309
N'-[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]pyridine-3-carbohydrazide
CID 39754867

Frequently Asked Questions

What is the IUPAC name of N'-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide?
The IUPAC name of N'-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide (CID 46813112) is N'-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide.
What is the SMILES notation for N'-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide?
The canonical SMILES for N'-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide is Cc1cccc(-n2ccnc2SCC(=O)NNC(=O)c2ccc(F)cc2)c1C.
What is the InChIKey of N'-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide?
The InChIKey is DRGZLOZHUDOTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-13-4-3-5-17(14(13)2)25-11-10-22-20(25)28-12-18(26)23-24-19(27)15-6-8-16(21)9-7-15/h3-11H,12H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N'-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide?
N'-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide has a molecular weight of 398.46 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 46813112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).