2-[(E)-(4-methylsulfanylphenyl)methylideneamino]isoindole-1,3-dione

C16H12N2O2S — CID 6897377

IUPAC2-[(E)-(4-methylsulfanylphenyl)methylideneamino]isoindole-1,3-dione
SMILESCSc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H12N2O2S/c1-21-12-8-6-11(7-9-12)10-17-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-10H,1H3/b17-10+
InChIKeyCYOYGDTXDBRIRM-LICLKQGHSA-N
MW296.35 g/mol
LogP3.04
Rot. Bonds3

About 2-[(E)-(4-methylsulfanylphenyl)methylideneamino]isoindole-1,3-dione

2-[(E)-(4-methylsulfanylphenyl)methylideneamino]isoindole-1,3-dione (PubChem CID 6897377) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[(E)-(4-methylsulfanylphenyl)methylideneamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-(4-methylsulfanylphenyl)methylideneamino]isoindole-1,3-dione
PubChem CID6897377
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name2-[(E)-(4-methylsulfanylphenyl)methylideneamino]isoindole-1,3-dione
SMILESCSc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H12N2O2S/c1-21-12-8-6-11(7-9-12)10-17-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-10H,1H3/b17-10+
InChIKeyCYOYGDTXDBRIRM-LICLKQGHSA-N
XLogP3.04
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-methylsulfanylphenyl)methylideneamino]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-(4-methylsulfanylphenyl)methylideneamino]isoindole-1,3-dione (CID 6897377) is 2-[(E)-(4-methylsulfanylphenyl)methylideneamino]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-(4-methylsulfanylphenyl)methylideneamino]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-(4-methylsulfanylphenyl)methylideneamino]isoindole-1,3-dione is CSc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(E)-(4-methylsulfanylphenyl)methylideneamino]isoindole-1,3-dione?
The InChIKey is CYOYGDTXDBRIRM-LICLKQGHSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-21-12-8-6-11(7-9-12)10-17-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-10H,1H3/b17-10+.
What are the key properties of 2-[(E)-(4-methylsulfanylphenyl)methylideneamino]isoindole-1,3-dione?
2-[(E)-(4-methylsulfanylphenyl)methylideneamino]isoindole-1,3-dione has a molecular weight of 296.35 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-methylsulfanylphenyl)methylideneamino]isoindole-1,3-dione is sourced from PubChem (CID 6897377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).