1,2-dimethoxy-4,8-dimethylphenothiazin-3-one

C16H15NO3S — CID 90436453

IUPAC1,2-dimethoxy-4,8-dimethylphenothiazin-3-one
SMILESCOc1c2nc3cc(C)ccc3sc-2c(C)c(=O)c1OC
InChIInChI=1S/C16H15NO3S/c1-8-5-6-11-10(7-8)17-12-14(19-3)15(20-4)13(18)9(2)16(12)21-11/h5-7H,1-4H3
InChIKeyMNPSMHKMDCOLNT-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.40
Rot. Bonds2

About 1,2-dimethoxy-4,8-dimethylphenothiazin-3-one

1,2-dimethoxy-4,8-dimethylphenothiazin-3-one (PubChem CID 90436453) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1,2-dimethoxy-4,8-dimethylphenothiazin-3-one.

Molecular Properties

Compound Name1,2-dimethoxy-4,8-dimethylphenothiazin-3-one
PubChem CID90436453
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name1,2-dimethoxy-4,8-dimethylphenothiazin-3-one
SMILESCOc1c2nc3cc(C)ccc3sc-2c(C)c(=O)c1OC
InChIInChI=1S/C16H15NO3S/c1-8-5-6-11-10(7-8)17-12-14(19-3)15(20-4)13(18)9(2)16(12)21-11/h5-7H,1-4H3
InChIKeyMNPSMHKMDCOLNT-UHFFFAOYSA-N
XLogP3.40
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,2-dimethoxy-4,8-dimethylphenothiazin-3-one?
The IUPAC name of 1,2-dimethoxy-4,8-dimethylphenothiazin-3-one (CID 90436453) is 1,2-dimethoxy-4,8-dimethylphenothiazin-3-one.
What is the SMILES notation for 1,2-dimethoxy-4,8-dimethylphenothiazin-3-one?
The canonical SMILES for 1,2-dimethoxy-4,8-dimethylphenothiazin-3-one is COc1c2nc3cc(C)ccc3sc-2c(C)c(=O)c1OC.
What is the InChIKey of 1,2-dimethoxy-4,8-dimethylphenothiazin-3-one?
The InChIKey is MNPSMHKMDCOLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-8-5-6-11-10(7-8)17-12-14(19-3)15(20-4)13(18)9(2)16(12)21-11/h5-7H,1-4H3.
What are the key properties of 1,2-dimethoxy-4,8-dimethylphenothiazin-3-one?
1,2-dimethoxy-4,8-dimethylphenothiazin-3-one has a molecular weight of 301.37 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4,8-dimethylphenothiazin-3-one is sourced from PubChem (CID 90436453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).