N'-[2-[bis(4-fluorophenyl)methylsulfanyl]acetyl]-2-methylfuran-3-carbohydrazide

C21H18F2N2O3S — CID 9472576

IUPACN'-[2-[bis(4-fluorophenyl)methylsulfanyl]acetyl]-2-methylfuran-3-carbohydrazide
SMILESCc1occc1C(=O)NNC(=O)CSC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H18F2N2O3S/c1-13-18(10-11-28-13)21(27)25-24-19(26)12-29-20(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-11,20H,12H2,1H3,(H,24,26)(H,25,27)
InChIKeyZPZQZPOUAZCZKU-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.15
Rot. Bonds6

About N'-[2-[bis(4-fluorophenyl)methylsulfanyl]acetyl]-2-methylfuran-3-carbohydrazide

N'-[2-[bis(4-fluorophenyl)methylsulfanyl]acetyl]-2-methylfuran-3-carbohydrazide (PubChem CID 9472576) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is N'-[2-[bis(4-fluorophenyl)methylsulfanyl]acetyl]-2-methylfuran-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[bis(4-fluorophenyl)methylsulfanyl]acetyl]-2-methylfuran-3-carbohydrazide
PubChem CID9472576
Molecular FormulaC21H18F2N2O3S
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC NameN'-[2-[bis(4-fluorophenyl)methylsulfanyl]acetyl]-2-methylfuran-3-carbohydrazide
SMILESCc1occc1C(=O)NNC(=O)CSC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H18F2N2O3S/c1-13-18(10-11-28-13)21(27)25-24-19(26)12-29-20(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-11,20H,12H2,1H3,(H,24,26)(H,25,27)
InChIKeyZPZQZPOUAZCZKU-UHFFFAOYSA-N
XLogP4.15
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[bis(4-fluorophenyl)methylsulfanyl]acetyl]-2-methylfuran-3-carbohydrazide?
The IUPAC name of N'-[2-[bis(4-fluorophenyl)methylsulfanyl]acetyl]-2-methylfuran-3-carbohydrazide (CID 9472576) is N'-[2-[bis(4-fluorophenyl)methylsulfanyl]acetyl]-2-methylfuran-3-carbohydrazide.
What is the SMILES notation for N'-[2-[bis(4-fluorophenyl)methylsulfanyl]acetyl]-2-methylfuran-3-carbohydrazide?
The canonical SMILES for N'-[2-[bis(4-fluorophenyl)methylsulfanyl]acetyl]-2-methylfuran-3-carbohydrazide is Cc1occc1C(=O)NNC(=O)CSC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of N'-[2-[bis(4-fluorophenyl)methylsulfanyl]acetyl]-2-methylfuran-3-carbohydrazide?
The InChIKey is ZPZQZPOUAZCZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c1-13-18(10-11-28-13)21(27)25-24-19(26)12-29-20(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-11,20H,12H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N'-[2-[bis(4-fluorophenyl)methylsulfanyl]acetyl]-2-methylfuran-3-carbohydrazide?
N'-[2-[bis(4-fluorophenyl)methylsulfanyl]acetyl]-2-methylfuran-3-carbohydrazide has a molecular weight of 416.45 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[bis(4-fluorophenyl)methylsulfanyl]acetyl]-2-methylfuran-3-carbohydrazide is sourced from PubChem (CID 9472576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).