[(E)-[1-[4-(chloromethylsulfanyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate

C18H16ClNO3S — CID 58611610

IUPAC[(E)-[1-[4-(chloromethylsulfanyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
SMILESCC/C(=N\OC(=O)c1ccccc1)C(=O)c1ccc(SCCl)cc1
InChIInChI=1S/C18H16ClNO3S/c1-2-16(20-23-18(22)14-6-4-3-5-7-14)17(21)13-8-10-15(11-9-13)24-12-19/h3-11H,2,12H2,1H3/b20-16+
InChIKeyLJXDSXUVEUGNMB-CAPFRKAQSA-N
MW361.85 g/mol
LogP4.78
Rot. Bonds7

About [(E)-[1-[4-(chloromethylsulfanyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate

[(E)-[1-[4-(chloromethylsulfanyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate (PubChem CID 58611610) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is [(E)-[1-[4-(chloromethylsulfanyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(E)-[1-[4-(chloromethylsulfanyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
PubChem CID58611610
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name[(E)-[1-[4-(chloromethylsulfanyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
SMILESCC/C(=N\OC(=O)c1ccccc1)C(=O)c1ccc(SCCl)cc1
InChIInChI=1S/C18H16ClNO3S/c1-2-16(20-23-18(22)14-6-4-3-5-7-14)17(21)13-8-10-15(11-9-13)24-12-19/h3-11H,2,12H2,1H3/b20-16+
InChIKeyLJXDSXUVEUGNMB-CAPFRKAQSA-N
XLogP4.78
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(chloromethylsulfanyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate?
The IUPAC name of [(E)-[1-[4-(chloromethylsulfanyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate (CID 58611610) is [(E)-[1-[4-(chloromethylsulfanyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate.
What is the SMILES notation for [(E)-[1-[4-(chloromethylsulfanyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate?
The canonical SMILES for [(E)-[1-[4-(chloromethylsulfanyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate is CC/C(=N\OC(=O)c1ccccc1)C(=O)c1ccc(SCCl)cc1.
What is the InChIKey of [(E)-[1-[4-(chloromethylsulfanyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate?
The InChIKey is LJXDSXUVEUGNMB-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-2-16(20-23-18(22)14-6-4-3-5-7-14)17(21)13-8-10-15(11-9-13)24-12-19/h3-11H,2,12H2,1H3/b20-16+.
What are the key properties of [(E)-[1-[4-(chloromethylsulfanyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate?
[(E)-[1-[4-(chloromethylsulfanyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate has a molecular weight of 361.85 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[4-(chloromethylsulfanyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate is sourced from PubChem (CID 58611610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).