N'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide

C18H13F3N4O2S — CID 9158171

IUPACN'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide
SMILESO=C(CSc1cc(F)ccc1F)NNC(=O)c1cncn1-c1ccc(F)cc1
InChIInChI=1S/C18H13F3N4O2S/c19-11-1-4-13(5-2-11)25-10-22-8-15(25)18(27)24-23-17(26)9-28-16-7-12(20)3-6-14(16)21/h1-8,10H,9H2,(H,23,26)(H,24,27)
InChIKeyASTXLZWYLXKJPC-UHFFFAOYSA-N
MW406.39 g/mol
LogP2.84
Rot. Bonds5

About N'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide

N'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide (PubChem CID 9158171) has the molecular formula C18H13F3N4O2S and a molecular weight of 406.39 g/mol. Its IUPAC name is N'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide
PubChem CID9158171
Molecular FormulaC18H13F3N4O2S
Molecular Weight406.39 g/mol
Exact Mass406.07
IUPAC NameN'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide
SMILESO=C(CSc1cc(F)ccc1F)NNC(=O)c1cncn1-c1ccc(F)cc1
InChIInChI=1S/C18H13F3N4O2S/c19-11-1-4-13(5-2-11)25-10-22-8-15(25)18(27)24-23-17(26)9-28-16-7-12(20)3-6-14(16)21/h1-8,10H,9H2,(H,23,26)(H,24,27)
InChIKeyASTXLZWYLXKJPC-UHFFFAOYSA-N
XLogP2.84
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.84
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

N-(4-fluorophenyl)-2-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]sulfanylacetamide
CID 25437345
3-(4-fluorophenyl)-N'-[2-(2-fluorophenyl)acetyl]imidazole-4-carbohydrazide
CID 17474621
N'-(2-benzylsulfanylacetyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide
CID 9418556
3-(4-fluorophenyl)-N'-[(3S)-3-phenylbutanoyl]imidazole-4-carbohydrazide
CID 40591024
3-(4-fluorophenyl)imidazole-4-carbohydrazide
CID 5092120
ethyl N-[[3-(4-fluorophenyl)imidazole-4-carbonyl]amino]carbamate
CID 43002854
5-fluoro-N'-[3-(4-fluorophenyl)imidazole-4-carbonyl]-1H-indole-2-carbohydrazide
CID 39983929
N'-(4-chloro-2-nitrobenzoyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide
CID 9418559
N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide
CID 21175320
N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide
CID 11941116
3-(4-fluorophenyl)-N'-[3-(1H-indol-3-yl)propanoyl]imidazole-4-carbohydrazide
CID 4795823
3-(4-fluorophenyl)-N'-[4-(methylsulfonylmethyl)benzoyl]imidazole-4-carbohydrazide
CID 9418541

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide?
The IUPAC name of N'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide (CID 9158171) is N'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide.
What is the SMILES notation for N'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide?
The canonical SMILES for N'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide is O=C(CSc1cc(F)ccc1F)NNC(=O)c1cncn1-c1ccc(F)cc1.
What is the InChIKey of N'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide?
The InChIKey is ASTXLZWYLXKJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2S/c19-11-1-4-13(5-2-11)25-10-22-8-15(25)18(27)24-23-17(26)9-28-16-7-12(20)3-6-14(16)21/h1-8,10H,9H2,(H,23,26)(H,24,27).
What are the key properties of N'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide?
N'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide has a molecular weight of 406.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide is sourced from PubChem (CID 9158171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).