(3,7-diaminophenothiazin-5-yl) acetate

C14H13N3O2S — CID 13463167

IUPAC(3,7-diaminophenothiazin-5-yl) acetate
SMILESCC(=O)OS1=c2cc(N)ccc2=Nc2ccc(N)cc21
InChIInChI=1S/C14H13N3O2S/c1-8(18)19-20-13-6-9(15)2-4-11(13)17-12-5-3-10(16)7-14(12)20/h2-7H,15-16H2,1H3
InChIKeyGJILAXGOZIXJKW-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.17
Rot. Bonds1

About (3,7-diaminophenothiazin-5-yl) acetate

(3,7-diaminophenothiazin-5-yl) acetate (PubChem CID 13463167) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is (3,7-diaminophenothiazin-5-yl) acetate.

Molecular Properties

Compound Name(3,7-diaminophenothiazin-5-yl) acetate
PubChem CID13463167
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name(3,7-diaminophenothiazin-5-yl) acetate
SMILESCC(=O)OS1=c2cc(N)ccc2=Nc2ccc(N)cc21
InChIInChI=1S/C14H13N3O2S/c1-8(18)19-20-13-6-9(15)2-4-11(13)17-12-5-3-10(16)7-14(12)20/h2-7H,15-16H2,1H3
InChIKeyGJILAXGOZIXJKW-UHFFFAOYSA-N
XLogP2.17
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3,7-diaminophenothiazin-5-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,7-diaminophenothiazin-5-yl) acetate?
The IUPAC name of (3,7-diaminophenothiazin-5-yl) acetate (CID 13463167) is (3,7-diaminophenothiazin-5-yl) acetate.
What is the SMILES notation for (3,7-diaminophenothiazin-5-yl) acetate?
The canonical SMILES for (3,7-diaminophenothiazin-5-yl) acetate is CC(=O)OS1=c2cc(N)ccc2=Nc2ccc(N)cc21.
What is the InChIKey of (3,7-diaminophenothiazin-5-yl) acetate?
The InChIKey is GJILAXGOZIXJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-8(18)19-20-13-6-9(15)2-4-11(13)17-12-5-3-10(16)7-14(12)20/h2-7H,15-16H2,1H3.
What are the key properties of (3,7-diaminophenothiazin-5-yl) acetate?
(3,7-diaminophenothiazin-5-yl) acetate has a molecular weight of 287.34 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-diaminophenothiazin-5-yl) acetate is sourced from PubChem (CID 13463167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).