[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] 1-benzofuran-2-carboxylate

C24H17NO4S — CID 58716041

IUPAC[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] 1-benzofuran-2-carboxylate
SMILESC/C(=N\OC(=O)c1cc2ccccc2o1)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C24H17NO4S/c1-16(25-29-24(27)22-15-18-7-5-6-10-21(18)28-22)23(26)17-11-13-20(14-12-17)30-19-8-3-2-4-9-19/h2-15H,1H3/b25-16+
InChIKeyBAYBWZJBUOVCFP-PCLIKHOPSA-N
MW415.47 g/mol
LogP6.00
Rot. Bonds6

About [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] 1-benzofuran-2-carboxylate

[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] 1-benzofuran-2-carboxylate (PubChem CID 58716041) has the molecular formula C24H17NO4S and a molecular weight of 415.47 g/mol. Its IUPAC name is [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] 1-benzofuran-2-carboxylate
PubChem CID58716041
Molecular FormulaC24H17NO4S
Molecular Weight415.47 g/mol
Exact Mass415.09
IUPAC Name[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] 1-benzofuran-2-carboxylate
SMILESC/C(=N\OC(=O)c1cc2ccccc2o1)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C24H17NO4S/c1-16(25-29-24(27)22-15-18-7-5-6-10-21(18)28-22)23(26)17-11-13-20(14-12-17)30-19-8-3-2-4-9-19/h2-15H,1H3/b25-16+
InChIKeyBAYBWZJBUOVCFP-PCLIKHOPSA-N
XLogP6.00
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] 1-benzofuran-2-carboxylate?
The IUPAC name of [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] 1-benzofuran-2-carboxylate (CID 58716041) is [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] 1-benzofuran-2-carboxylate?
The canonical SMILES for [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] 1-benzofuran-2-carboxylate is C/C(=N\OC(=O)c1cc2ccccc2o1)C(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] 1-benzofuran-2-carboxylate?
The InChIKey is BAYBWZJBUOVCFP-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H17NO4S/c1-16(25-29-24(27)22-15-18-7-5-6-10-21(18)28-22)23(26)17-11-13-20(14-12-17)30-19-8-3-2-4-9-19/h2-15H,1H3/b25-16+.
What are the key properties of [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] 1-benzofuran-2-carboxylate?
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] 1-benzofuran-2-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 58716041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).