2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]benzo[de]isoquinoline-1,3-dione

C21H14N4O2S — CID 4142844

IUPAC2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1Cc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C21H14N4O2S/c26-19-15-10-4-6-13-7-5-11-16(18(13)15)20(27)25(19)12-17-23-24-21(28-17)22-14-8-2-1-3-9-14/h1-11H,12H2,(H,22,24)
InChIKeyYLHZTHIDARYNKM-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.23
Rot. Bonds4

About 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]benzo[de]isoquinoline-1,3-dione

2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 4142844) has the molecular formula C21H14N4O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]benzo[de]isoquinoline-1,3-dione
PubChem CID4142844
Molecular FormulaC21H14N4O2S
Molecular Weight386.44 g/mol
Exact Mass386.08
IUPAC Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1Cc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C21H14N4O2S/c26-19-15-10-4-6-13-7-5-11-16(18(13)15)20(27)25(19)12-17-23-24-21(28-17)22-14-8-2-1-3-9-14/h1-11H,12H2,(H,22,24)
InChIKeyYLHZTHIDARYNKM-UHFFFAOYSA-N
XLogP4.23
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]benzo[de]isoquinoline-1,3-dione (CID 4142844) is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1Cc1nnc(Nc2ccccc2)s1.
What is the InChIKey of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is YLHZTHIDARYNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2S/c26-19-15-10-4-6-13-7-5-11-16(18(13)15)20(27)25(19)12-17-23-24-21(28-17)22-14-8-2-1-3-9-14/h1-11H,12H2,(H,22,24).
What are the key properties of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]benzo[de]isoquinoline-1,3-dione?
2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 386.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4142844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).