6-phenylbenzo[a]phenothiazin-5-one

C22H13NOS — CID 3108036

IUPAC6-phenylbenzo[a]phenothiazin-5-one
SMILESO=c1c(-c2ccccc2)c2sc3ccccc3nc-2c2ccccc12
InChIInChI=1S/C22H13NOS/c24-21-16-11-5-4-10-15(16)20-22(19(21)14-8-2-1-3-9-14)25-18-13-7-6-12-17(18)23-20/h1-13H
InChIKeyKAMRUQRENQXMDN-UHFFFAOYSA-N
MW339.42 g/mol
LogP5.58
Rot. Bonds1

About 6-phenylbenzo[a]phenothiazin-5-one

6-phenylbenzo[a]phenothiazin-5-one (PubChem CID 3108036) has the molecular formula C22H13NOS and a molecular weight of 339.42 g/mol. Its IUPAC name is 6-phenylbenzo[a]phenothiazin-5-one.

Molecular Properties

Compound Name6-phenylbenzo[a]phenothiazin-5-one
PubChem CID3108036
Molecular FormulaC22H13NOS
Molecular Weight339.42 g/mol
Exact Mass339.07
IUPAC Name6-phenylbenzo[a]phenothiazin-5-one
SMILESO=c1c(-c2ccccc2)c2sc3ccccc3nc-2c2ccccc12
InChIInChI=1S/C22H13NOS/c24-21-16-11-5-4-10-15(16)20-22(19(21)14-8-2-1-3-9-14)25-18-13-7-6-12-17(18)23-20/h1-13H
InChIKeyKAMRUQRENQXMDN-UHFFFAOYSA-N
XLogP5.58
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 ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenylbenzo[a]phenothiazin-5-one?
The IUPAC name of 6-phenylbenzo[a]phenothiazin-5-one (CID 3108036) is 6-phenylbenzo[a]phenothiazin-5-one.
What is the SMILES notation for 6-phenylbenzo[a]phenothiazin-5-one?
The canonical SMILES for 6-phenylbenzo[a]phenothiazin-5-one is O=c1c(-c2ccccc2)c2sc3ccccc3nc-2c2ccccc12.
What is the InChIKey of 6-phenylbenzo[a]phenothiazin-5-one?
The InChIKey is KAMRUQRENQXMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NOS/c24-21-16-11-5-4-10-15(16)20-22(19(21)14-8-2-1-3-9-14)25-18-13-7-6-12-17(18)23-20/h1-13H.
What are the key properties of 6-phenylbenzo[a]phenothiazin-5-one?
6-phenylbenzo[a]phenothiazin-5-one has a molecular weight of 339.42 g/mol, XLogP of 5.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylbenzo[a]phenothiazin-5-one is sourced from PubChem (CID 3108036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).