[4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] benzoate

C22H17ClN2O3S — CID 5139439

IUPAC[4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(CSc1ccc(Cl)cc1)NN=Cc1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H17ClN2O3S/c23-18-8-12-20(13-9-18)29-15-21(26)25-24-14-16-6-10-19(11-7-16)28-22(27)17-4-2-1-3-5-17/h1-14H,15H2,(H,25,26)
InChIKeyVMFFZAUPLYFGAV-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.80
Rot. Bonds7

About [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] benzoate

[4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 5139439) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID5139439
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Name[4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(CSc1ccc(Cl)cc1)NN=Cc1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H17ClN2O3S/c23-18-8-12-20(13-9-18)29-15-21(26)25-24-14-16-6-10-19(11-7-16)28-22(27)17-4-2-1-3-5-17/h1-14H,15H2,(H,25,26)
InChIKeyVMFFZAUPLYFGAV-UHFFFAOYSA-N
XLogP4.80
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.80
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

methyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
CID 1153879
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-phenylsulfanylphenyl)methylideneamino]acetamide
CID 126225088
[4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3965877
2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 689942
[4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6088439
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]acetamide
CID 126217149
[4-[(3-phenylpropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3536655
[4-[[[6-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4631127
[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 94844750
[4-[(E)-[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]phenyl] benzoate
CID 44791031
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060761
[4-[(E)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 19659564

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 5139439) is [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] benzoate is O=C(CSc1ccc(Cl)cc1)NN=Cc1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is VMFFZAUPLYFGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c23-18-8-12-20(13-9-18)29-15-21(26)25-24-14-16-6-10-19(11-7-16)28-22(27)17-4-2-1-3-5-17/h1-14H,15H2,(H,25,26).
What are the key properties of [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] benzoate?
[4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 424.91 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 5139439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).