[(E)-1-(4-phenylsulfanylphenyl)ethylideneamino] 4-chlorobenzoate

C21H16ClNO2S — CID 6311620

IUPAC[(E)-1-(4-phenylsulfanylphenyl)ethylideneamino] 4-chlorobenzoate
SMILESC/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C21H16ClNO2S/c1-15(23-25-21(24)17-7-11-18(22)12-8-17)16-9-13-20(14-10-16)26-19-5-3-2-4-6-19/h2-14H,1H3/b23-15+
InChIKeyAIKVJLGDBFRKQY-HZHRSRAPSA-N
MW381.88 g/mol
LogP6.07
Rot. Bonds5

About [(E)-1-(4-phenylsulfanylphenyl)ethylideneamino] 4-chlorobenzoate

[(E)-1-(4-phenylsulfanylphenyl)ethylideneamino] 4-chlorobenzoate (PubChem CID 6311620) has the molecular formula C21H16ClNO2S and a molecular weight of 381.88 g/mol. Its IUPAC name is [(E)-1-(4-phenylsulfanylphenyl)ethylideneamino] 4-chlorobenzoate.

Molecular Properties

Compound Name[(E)-1-(4-phenylsulfanylphenyl)ethylideneamino] 4-chlorobenzoate
PubChem CID6311620
Molecular FormulaC21H16ClNO2S
Molecular Weight381.88 g/mol
Exact Mass381.06
IUPAC Name[(E)-1-(4-phenylsulfanylphenyl)ethylideneamino] 4-chlorobenzoate
SMILESC/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C21H16ClNO2S/c1-15(23-25-21(24)17-7-11-18(22)12-8-17)16-9-13-20(14-10-16)26-19-5-3-2-4-6-19/h2-14H,1H3/b23-15+
InChIKeyAIKVJLGDBFRKQY-HZHRSRAPSA-N
XLogP6.07
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.88
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-phenylsulfanylphenyl)ethylideneamino] 4-chlorobenzoate?
The IUPAC name of [(E)-1-(4-phenylsulfanylphenyl)ethylideneamino] 4-chlorobenzoate (CID 6311620) is [(E)-1-(4-phenylsulfanylphenyl)ethylideneamino] 4-chlorobenzoate.
What is the SMILES notation for [(E)-1-(4-phenylsulfanylphenyl)ethylideneamino] 4-chlorobenzoate?
The canonical SMILES for [(E)-1-(4-phenylsulfanylphenyl)ethylideneamino] 4-chlorobenzoate is C/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of [(E)-1-(4-phenylsulfanylphenyl)ethylideneamino] 4-chlorobenzoate?
The InChIKey is AIKVJLGDBFRKQY-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H16ClNO2S/c1-15(23-25-21(24)17-7-11-18(22)12-8-17)16-9-13-20(14-10-16)26-19-5-3-2-4-6-19/h2-14H,1H3/b23-15+.
What are the key properties of [(E)-1-(4-phenylsulfanylphenyl)ethylideneamino] 4-chlorobenzoate?
[(E)-1-(4-phenylsulfanylphenyl)ethylideneamino] 4-chlorobenzoate has a molecular weight of 381.88 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-phenylsulfanylphenyl)ethylideneamino] 4-chlorobenzoate is sourced from PubChem (CID 6311620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).