N'-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-1,3-benzodioxole-5-carbohydrazide

C19H15FN4O4S — CID 9020928

IUPACN'-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(CSc1nccn1-c1cccc(F)c1)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15FN4O4S/c20-13-2-1-3-14(9-13)24-7-6-21-19(24)29-10-17(25)22-23-18(26)12-4-5-15-16(8-12)28-11-27-15/h1-9H,10-11H2,(H,22,25)(H,23,26)
InChIKeyBGHWDRZIKVXWFP-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.29
Rot. Bonds5

About N'-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-1,3-benzodioxole-5-carbohydrazide

N'-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 9020928) has the molecular formula C19H15FN4O4S and a molecular weight of 414.42 g/mol. Its IUPAC name is N'-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID9020928
Molecular FormulaC19H15FN4O4S
Molecular Weight414.42 g/mol
Exact Mass414.08
IUPAC NameN'-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(CSc1nccn1-c1cccc(F)c1)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15FN4O4S/c20-13-2-1-3-14(9-13)24-7-6-21-19(24)29-10-17(25)22-23-18(26)12-4-5-15-16(8-12)28-11-27-15/h1-9H,10-11H2,(H,22,25)(H,23,26)
InChIKeyBGHWDRZIKVXWFP-UHFFFAOYSA-N
XLogP2.29
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N'-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide
CID 46811521
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 4961838
N'-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide
CID 46813112
2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide
CID 94700017
N-(1,3-benzodioxol-5-yl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50804624
N-(1-adamantylcarbamoyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide
CID 30063411
N-(2-bromo-4-methylphenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide
CID 30063099
N-tert-butyl-2-[[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-methylamino]acetamide
CID 40670232
N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55333330
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 31359845
N'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide
CID 51431650
N'-[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55505561

Frequently Asked Questions

What is the IUPAC name of N'-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-1,3-benzodioxole-5-carbohydrazide (CID 9020928) is N'-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-1,3-benzodioxole-5-carbohydrazide is O=C(CSc1nccn1-c1cccc(F)c1)NNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is BGHWDRZIKVXWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O4S/c20-13-2-1-3-14(9-13)24-7-6-21-19(24)29-10-17(25)22-23-18(26)12-4-5-15-16(8-12)28-11-27-15/h1-9H,10-11H2,(H,22,25)(H,23,26).
What are the key properties of N'-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-1,3-benzodioxole-5-carbohydrazide?
N'-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 414.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 9020928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).