[4-[(Z)-[[2-(5-chloro-2-methylsulfanylphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-fluorobenzoate

C23H18ClFN2O3S — CID 110525385

IUPAC[4-[(Z)-[[2-(5-chloro-2-methylsulfanylphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
SMILESCSc1ccc(Cl)cc1CC(=O)N/N=C\c1ccc(OC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H18ClFN2O3S/c1-31-21-11-6-18(24)12-17(21)13-22(28)27-26-14-15-2-9-20(10-3-15)30-23(29)16-4-7-19(25)8-5-16/h2-12,14H,13H2,1H3,(H,27,28)/b26-14-
InChIKeyAONUWRMTDQCYCK-WGARJPEWSA-N
MW456.93 g/mol
LogP5.11
Rot. Bonds7

About [4-[(Z)-[[2-(5-chloro-2-methylsulfanylphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-fluorobenzoate

[4-[(Z)-[[2-(5-chloro-2-methylsulfanylphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-fluorobenzoate (PubChem CID 110525385) has the molecular formula C23H18ClFN2O3S and a molecular weight of 456.93 g/mol. Its IUPAC name is [4-[(Z)-[[2-(5-chloro-2-methylsulfanylphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(5-chloro-2-methylsulfanylphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
PubChem CID110525385
Molecular FormulaC23H18ClFN2O3S
Molecular Weight456.93 g/mol
Exact Mass456.07
IUPAC Name[4-[(Z)-[[2-(5-chloro-2-methylsulfanylphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
SMILESCSc1ccc(Cl)cc1CC(=O)N/N=C\c1ccc(OC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H18ClFN2O3S/c1-31-21-11-6-18(24)12-17(21)13-22(28)27-26-14-15-2-9-20(10-3-15)30-23(29)16-4-7-19(25)8-5-16/h2-12,14H,13H2,1H3,(H,27,28)/b26-14-
InChIKeyAONUWRMTDQCYCK-WGARJPEWSA-N
XLogP5.11
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
CID 110525270
[4-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 40963720
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 110525442
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 110525431
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 136874829
[4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3965877
[4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 5085416
2-(5-chloro-2-ethylsulfanylphenyl)-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 110525171
[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3458071
[4-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 75609861
2-(5-chloro-2-methylsulfanylphenyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 110525371
[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate
CID 110341082

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(5-chloro-2-methylsulfanylphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
The IUPAC name of [4-[(Z)-[[2-(5-chloro-2-methylsulfanylphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-fluorobenzoate (CID 110525385) is [4-[(Z)-[[2-(5-chloro-2-methylsulfanylphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(5-chloro-2-methylsulfanylphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[(Z)-[[2-(5-chloro-2-methylsulfanylphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-fluorobenzoate is CSc1ccc(Cl)cc1CC(=O)N/N=C\c1ccc(OC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[(Z)-[[2-(5-chloro-2-methylsulfanylphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
The InChIKey is AONUWRMTDQCYCK-WGARJPEWSA-N. The full InChI is InChI=1S/C23H18ClFN2O3S/c1-31-21-11-6-18(24)12-17(21)13-22(28)27-26-14-15-2-9-20(10-3-15)30-23(29)16-4-7-19(25)8-5-16/h2-12,14H,13H2,1H3,(H,27,28)/b26-14-.
What are the key properties of [4-[(Z)-[[2-(5-chloro-2-methylsulfanylphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-fluorobenzoate?
[4-[(Z)-[[2-(5-chloro-2-methylsulfanylphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-fluorobenzoate has a molecular weight of 456.93 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(5-chloro-2-methylsulfanylphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 110525385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).