4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid

C22H18FN3O2S — CID 168612193

IUPAC4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid
SMILESNC(=NN=Cc1ccc(-c2ccc(C(=O)O)cc2F)cc1)SCc1ccccc1
InChIInChI=1S/C22H18FN3O2S/c23-20-12-18(21(27)28)10-11-19(20)17-8-6-15(7-9-17)13-25-26-22(24)29-14-16-4-2-1-3-5-16/h1-13H,14H2,(H2,24,26)(H,27,28)
InChIKeyPYXVFFRLOFJAPZ-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.77
Rot. Bonds6

About 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid

4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid (PubChem CID 168612193) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid
PubChem CID168612193
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid
SMILESNC(=NN=Cc1ccc(-c2ccc(C(=O)O)cc2F)cc1)SCc1ccccc1
InChIInChI=1S/C22H18FN3O2S/c23-20-12-18(21(27)28)10-11-19(20)17-8-6-15(7-9-17)13-25-26-22(24)29-14-16-4-2-1-3-5-16/h1-13H,14H2,(H2,24,26)(H,27,28)
InChIKeyPYXVFFRLOFJAPZ-UHFFFAOYSA-N
XLogP4.77
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611142
3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid
CID 168612488
benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613857
benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613311
benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168612184
benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate
CID 168600585
benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611306
benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate
CID 168611125
benzyl N'-[(2,6-difluoro-4-iodophenyl)methylideneamino]carbamimidothioate
CID 168611369
propan-2-yl 4-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]benzoate
CID 168611811
(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151
benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate
CID 168613351

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid (CID 168612193) is 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid is NC(=NN=Cc1ccc(-c2ccc(C(=O)O)cc2F)cc1)SCc1ccccc1.
What is the InChIKey of 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid?
The InChIKey is PYXVFFRLOFJAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c23-20-12-18(21(27)28)10-11-19(20)17-8-6-15(7-9-17)13-25-26-22(24)29-14-16-4-2-1-3-5-16/h1-13H,14H2,(H2,24,26)(H,27,28).
What are the key properties of 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid?
4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid has a molecular weight of 407.47 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid is sourced from PubChem (CID 168612193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).