2-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione

C18H12N2O2S — CID 9359828

IUPAC2-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(/C=N\N2C(=O)c3cccc4cccc(c34)C2=O)s1
InChIInChI=1S/C18H12N2O2S/c1-11-8-9-13(23-11)10-19-20-17(21)14-6-2-4-12-5-3-7-15(16(12)14)18(20)22/h2-10H,1H3/b19-10-
InChIKeyIFEXQLFFHMKIKQ-GRSHGNNSSA-N
MW320.37 g/mol
LogP3.84
Rot. Bonds2

About 2-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione

2-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione (PubChem CID 9359828) has the molecular formula C18H12N2O2S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione
PubChem CID9359828
Molecular FormulaC18H12N2O2S
Molecular Weight320.37 g/mol
Exact Mass320.06
IUPAC Name2-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(/C=N\N2C(=O)c3cccc4cccc(c34)C2=O)s1
InChIInChI=1S/C18H12N2O2S/c1-11-8-9-13(23-11)10-19-20-17(21)14-6-2-4-12-5-3-7-15(16(12)14)18(20)22/h2-10H,1H3/b19-10-
InChIKeyIFEXQLFFHMKIKQ-GRSHGNNSSA-N
XLogP3.84
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.84
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-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione (CID 9359828) is 2-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione is Cc1ccc(/C=N\N2C(=O)c3cccc4cccc(c34)C2=O)s1.
What is the InChIKey of 2-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione?
The InChIKey is IFEXQLFFHMKIKQ-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H12N2O2S/c1-11-8-9-13(23-11)10-19-20-17(21)14-6-2-4-12-5-3-7-15(16(12)14)18(20)22/h2-10H,1H3/b19-10-.
What are the key properties of 2-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione?
2-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 320.37 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 9359828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).