2-phenylmethoxyphenothiazin-3-one

C19H13NO2S — CID 13133702

IUPAC2-phenylmethoxyphenothiazin-3-one
SMILESO=c1cc2sc3ccccc3nc-2cc1OCc1ccccc1
InChIInChI=1S/C19H13NO2S/c21-16-11-19-15(20-14-8-4-5-9-18(14)23-19)10-17(16)22-12-13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyTXRZPHYHEWMXLJ-UHFFFAOYSA-N
MW319.38 g/mol
LogP4.34
Rot. Bonds3

About 2-phenylmethoxyphenothiazin-3-one

2-phenylmethoxyphenothiazin-3-one (PubChem CID 13133702) has the molecular formula C19H13NO2S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-phenylmethoxyphenothiazin-3-one.

Molecular Properties

Compound Name2-phenylmethoxyphenothiazin-3-one
PubChem CID13133702
Molecular FormulaC19H13NO2S
Molecular Weight319.38 g/mol
Exact Mass319.07
IUPAC Name2-phenylmethoxyphenothiazin-3-one
SMILESO=c1cc2sc3ccccc3nc-2cc1OCc1ccccc1
InChIInChI=1S/C19H13NO2S/c21-16-11-19-15(20-14-8-4-5-9-18(14)23-19)10-17(16)22-12-13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyTXRZPHYHEWMXLJ-UHFFFAOYSA-N
XLogP4.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenylmethoxyphenothiazin-3-one?
The IUPAC name of 2-phenylmethoxyphenothiazin-3-one (CID 13133702) is 2-phenylmethoxyphenothiazin-3-one.
What is the SMILES notation for 2-phenylmethoxyphenothiazin-3-one?
The canonical SMILES for 2-phenylmethoxyphenothiazin-3-one is O=c1cc2sc3ccccc3nc-2cc1OCc1ccccc1.
What is the InChIKey of 2-phenylmethoxyphenothiazin-3-one?
The InChIKey is TXRZPHYHEWMXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO2S/c21-16-11-19-15(20-14-8-4-5-9-18(14)23-19)10-17(16)22-12-13-6-2-1-3-7-13/h1-11H,12H2.
What are the key properties of 2-phenylmethoxyphenothiazin-3-one?
2-phenylmethoxyphenothiazin-3-one has a molecular weight of 319.38 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyphenothiazin-3-one is sourced from PubChem (CID 13133702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).