[(E)-[2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxo-1-phenylethylidene]amino] acetate

C22H16N2O5S — CID 59248435

IUPAC[(E)-[2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxo-1-phenylethylidene]amino] acetate
SMILESCC(=O)O/N=C(/C(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIInChI=1S/C22H16N2O5S/c1-15(25)29-23-21(16-5-3-2-4-6-16)22(26)17-7-11-19(12-8-17)30-20-13-9-18(10-14-20)24(27)28/h2-14H,1H3/b23-21+
InChIKeySKPKLVGTQOXCIH-XTQSDGFTSA-N
MW420.45 g/mol
LogP4.90
Rot. Bonds7

About [(E)-[2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxo-1-phenylethylidene]amino] acetate

[(E)-[2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxo-1-phenylethylidene]amino] acetate (PubChem CID 59248435) has the molecular formula C22H16N2O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is [(E)-[2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxo-1-phenylethylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxo-1-phenylethylidene]amino] acetate
PubChem CID59248435
Molecular FormulaC22H16N2O5S
Molecular Weight420.45 g/mol
Exact Mass420.08
IUPAC Name[(E)-[2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxo-1-phenylethylidene]amino] acetate
SMILESCC(=O)O/N=C(/C(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIInChI=1S/C22H16N2O5S/c1-15(25)29-23-21(16-5-3-2-4-6-16)22(26)17-7-11-19(12-8-17)30-20-13-9-18(10-14-20)24(27)28/h2-14H,1H3/b23-21+
InChIKeySKPKLVGTQOXCIH-XTQSDGFTSA-N
XLogP4.90
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-[2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxo-1-phenylethylidene]amino] acetate?
The IUPAC name of [(E)-[2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxo-1-phenylethylidene]amino] acetate (CID 59248435) is [(E)-[2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxo-1-phenylethylidene]amino] acetate.
What is the SMILES notation for [(E)-[2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxo-1-phenylethylidene]amino] acetate?
The canonical SMILES for [(E)-[2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxo-1-phenylethylidene]amino] acetate is CC(=O)O/N=C(/C(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1.
What is the InChIKey of [(E)-[2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxo-1-phenylethylidene]amino] acetate?
The InChIKey is SKPKLVGTQOXCIH-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H16N2O5S/c1-15(25)29-23-21(16-5-3-2-4-6-16)22(26)17-7-11-19(12-8-17)30-20-13-9-18(10-14-20)24(27)28/h2-14H,1H3/b23-21+.
What are the key properties of [(E)-[2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxo-1-phenylethylidene]amino] acetate?
[(E)-[2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxo-1-phenylethylidene]amino] acetate has a molecular weight of 420.45 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxo-1-phenylethylidene]amino] acetate is sourced from PubChem (CID 59248435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).