2-anthracen-2-yl-1,3-benzothiazin-4-one

C22H13NOS — CID 71426550

IUPAC2-anthracen-2-yl-1,3-benzothiazin-4-one
SMILESO=c1nc(-c2ccc3cc4ccccc4cc3c2)sc2ccccc12
InChIInChI=1S/C22H13NOS/c24-21-19-7-3-4-8-20(19)25-22(23-21)17-10-9-16-11-14-5-1-2-6-15(14)12-18(16)13-17/h1-13H
InChIKeyFNEJQFBYVPFXMR-UHFFFAOYSA-N
MW339.42 g/mol
LogP5.63
Rot. Bonds1

About 2-anthracen-2-yl-1,3-benzothiazin-4-one

2-anthracen-2-yl-1,3-benzothiazin-4-one (PubChem CID 71426550) has the molecular formula C22H13NOS and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-anthracen-2-yl-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-anthracen-2-yl-1,3-benzothiazin-4-one
PubChem CID71426550
Molecular FormulaC22H13NOS
Molecular Weight339.42 g/mol
Exact Mass339.07
IUPAC Name2-anthracen-2-yl-1,3-benzothiazin-4-one
SMILESO=c1nc(-c2ccc3cc4ccccc4cc3c2)sc2ccccc12
InChIInChI=1S/C22H13NOS/c24-21-19-7-3-4-8-20(19)25-22(23-21)17-10-9-16-11-14-5-1-2-6-15(14)12-18(16)13-17/h1-13H
InChIKeyFNEJQFBYVPFXMR-UHFFFAOYSA-N
XLogP5.63
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.42
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-anthracen-2-yl-1,3-benzothiazin-4-one?
The IUPAC name of 2-anthracen-2-yl-1,3-benzothiazin-4-one (CID 71426550) is 2-anthracen-2-yl-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-anthracen-2-yl-1,3-benzothiazin-4-one?
The canonical SMILES for 2-anthracen-2-yl-1,3-benzothiazin-4-one is O=c1nc(-c2ccc3cc4ccccc4cc3c2)sc2ccccc12.
What is the InChIKey of 2-anthracen-2-yl-1,3-benzothiazin-4-one?
The InChIKey is FNEJQFBYVPFXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NOS/c24-21-19-7-3-4-8-20(19)25-22(23-21)17-10-9-16-11-14-5-1-2-6-15(14)12-18(16)13-17/h1-13H.
What are the key properties of 2-anthracen-2-yl-1,3-benzothiazin-4-one?
2-anthracen-2-yl-1,3-benzothiazin-4-one has a molecular weight of 339.42 g/mol, XLogP of 5.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-2-yl-1,3-benzothiazin-4-one is sourced from PubChem (CID 71426550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).