[4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate

C21H15ClFN3O2S — CID 45054925

IUPAC[4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate
SMILESO=C(Oc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc1)c1ccccc1F
InChIInChI=1S/C21H15ClFN3O2S/c22-15-4-3-5-16(12-15)25-21(29)26-24-13-14-8-10-17(11-9-14)28-20(27)18-6-1-2-7-19(18)23/h1-13H,(H2,25,26,29)/b24-13+
InChIKeyVORLZEVMSXWTMV-ZMOGYAJESA-N
MW427.89 g/mol
LogP5.02
Rot. Bonds5

About [4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate

[4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate (PubChem CID 45054925) has the molecular formula C21H15ClFN3O2S and a molecular weight of 427.89 g/mol. Its IUPAC name is [4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate
PubChem CID45054925
Molecular FormulaC21H15ClFN3O2S
Molecular Weight427.89 g/mol
Exact Mass427.06
IUPAC Name[4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate
SMILESO=C(Oc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc1)c1ccccc1F
InChIInChI=1S/C21H15ClFN3O2S/c22-15-4-3-5-16(12-15)25-21(29)26-24-13-14-8-10-17(11-9-14)28-20(27)18-6-1-2-7-19(18)23/h1-13H,(H2,25,26,29)/b24-13+
InChIKeyVORLZEVMSXWTMV-ZMOGYAJESA-N
XLogP5.02
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.89
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 1117179
1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea
CID 3813844
1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 75087460
[4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 3642298
1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea
CID 75087498
1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 3375542
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 4095842
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 3344650
[4-[[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4187456
1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
CID 11371268
[4-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060665
[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3766798

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate (CID 45054925) is [4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate is O=C(Oc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc1)c1ccccc1F.
What is the InChIKey of [4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
The InChIKey is VORLZEVMSXWTMV-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H15ClFN3O2S/c22-15-4-3-5-16(12-15)25-21(29)26-24-13-14-8-10-17(11-9-14)28-20(27)18-6-1-2-7-19(18)23/h1-13H,(H2,25,26,29)/b24-13+.
What are the key properties of [4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
[4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate has a molecular weight of 427.89 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 45054925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).