1-methoxy-2,4,8-trimethylphenothiazin-3-one

C16H15NO2S — CID 90443791

IUPAC1-methoxy-2,4,8-trimethylphenothiazin-3-one
SMILESCOc1c2nc3cc(C)ccc3sc-2c(C)c(=O)c1C
InChIInChI=1S/C16H15NO2S/c1-8-5-6-12-11(7-8)17-13-15(19-4)9(2)14(18)10(3)16(13)20-12/h5-7H,1-4H3
InChIKeyUNOVNKJBZWHVME-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.70
Rot. Bonds1

About 1-methoxy-2,4,8-trimethylphenothiazin-3-one

1-methoxy-2,4,8-trimethylphenothiazin-3-one (PubChem CID 90443791) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-methoxy-2,4,8-trimethylphenothiazin-3-one.

Molecular Properties

Compound Name1-methoxy-2,4,8-trimethylphenothiazin-3-one
PubChem CID90443791
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name1-methoxy-2,4,8-trimethylphenothiazin-3-one
SMILESCOc1c2nc3cc(C)ccc3sc-2c(C)c(=O)c1C
InChIInChI=1S/C16H15NO2S/c1-8-5-6-12-11(7-8)17-13-15(19-4)9(2)14(18)10(3)16(13)20-12/h5-7H,1-4H3
InChIKeyUNOVNKJBZWHVME-UHFFFAOYSA-N
XLogP3.70
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.70
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 1-methoxy-2,4,8-trimethylphenothiazin-3-one?
The IUPAC name of 1-methoxy-2,4,8-trimethylphenothiazin-3-one (CID 90443791) is 1-methoxy-2,4,8-trimethylphenothiazin-3-one.
What is the SMILES notation for 1-methoxy-2,4,8-trimethylphenothiazin-3-one?
The canonical SMILES for 1-methoxy-2,4,8-trimethylphenothiazin-3-one is COc1c2nc3cc(C)ccc3sc-2c(C)c(=O)c1C.
What is the InChIKey of 1-methoxy-2,4,8-trimethylphenothiazin-3-one?
The InChIKey is UNOVNKJBZWHVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-8-5-6-12-11(7-8)17-13-15(19-4)9(2)14(18)10(3)16(13)20-12/h5-7H,1-4H3.
What are the key properties of 1-methoxy-2,4,8-trimethylphenothiazin-3-one?
1-methoxy-2,4,8-trimethylphenothiazin-3-one has a molecular weight of 285.37 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2,4,8-trimethylphenothiazin-3-one is sourced from PubChem (CID 90443791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).