2-anilinonaphtho[2,3-g][1,3]benzothiazole-6,11-dione

C21H12N2O2S — CID 632070

IUPAC2-anilinonaphtho[2,3-g][1,3]benzothiazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1nc(Nc3ccccc3)sc21
InChIInChI=1S/C21H12N2O2S/c24-18-13-8-4-5-9-14(13)19(25)17-15(18)10-11-16-20(17)26-21(23-16)22-12-6-2-1-3-7-12/h1-11H,(H,22,23)
InChIKeySHQVAOAZYAYQDF-UHFFFAOYSA-N
MW356.41 g/mol
LogP4.82
Rot. Bonds2

About 2-anilinonaphtho[2,3-g][1,3]benzothiazole-6,11-dione

2-anilinonaphtho[2,3-g][1,3]benzothiazole-6,11-dione (PubChem CID 632070) has the molecular formula C21H12N2O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-anilinonaphtho[2,3-g][1,3]benzothiazole-6,11-dione.

Molecular Properties

Compound Name2-anilinonaphtho[2,3-g][1,3]benzothiazole-6,11-dione
PubChem CID632070
Molecular FormulaC21H12N2O2S
Molecular Weight356.41 g/mol
Exact Mass356.06
IUPAC Name2-anilinonaphtho[2,3-g][1,3]benzothiazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1nc(Nc3ccccc3)sc21
InChIInChI=1S/C21H12N2O2S/c24-18-13-8-4-5-9-14(13)19(25)17-15(18)10-11-16-20(17)26-21(23-16)22-12-6-2-1-3-7-12/h1-11H,(H,22,23)
InChIKeySHQVAOAZYAYQDF-UHFFFAOYSA-N
XLogP4.82
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-anilinonaphtho[2,3-g][1,3]benzothiazole-6,11-dione?
The IUPAC name of 2-anilinonaphtho[2,3-g][1,3]benzothiazole-6,11-dione (CID 632070) is 2-anilinonaphtho[2,3-g][1,3]benzothiazole-6,11-dione.
What is the SMILES notation for 2-anilinonaphtho[2,3-g][1,3]benzothiazole-6,11-dione?
The canonical SMILES for 2-anilinonaphtho[2,3-g][1,3]benzothiazole-6,11-dione is O=C1c2ccccc2C(=O)c2c1ccc1nc(Nc3ccccc3)sc21.
What is the InChIKey of 2-anilinonaphtho[2,3-g][1,3]benzothiazole-6,11-dione?
The InChIKey is SHQVAOAZYAYQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O2S/c24-18-13-8-4-5-9-14(13)19(25)17-15(18)10-11-16-20(17)26-21(23-16)22-12-6-2-1-3-7-12/h1-11H,(H,22,23).
What are the key properties of 2-anilinonaphtho[2,3-g][1,3]benzothiazole-6,11-dione?
2-anilinonaphtho[2,3-g][1,3]benzothiazole-6,11-dione has a molecular weight of 356.41 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilinonaphtho[2,3-g][1,3]benzothiazole-6,11-dione is sourced from PubChem (CID 632070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).