2-(hydroxymethyl)-2-[(2-hydroxy-3-phenothiazin-10-ylpropyl)amino]propane-1,3-diol

C19H24N2O4S — CID 3859876

IUPAC2-(hydroxymethyl)-2-[(2-hydroxy-3-phenothiazin-10-ylpropyl)amino]propane-1,3-diol
SMILESOCC(CO)(CO)NCC(O)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H24N2O4S/c22-11-19(12-23,13-24)20-9-14(25)10-21-15-5-1-3-7-17(15)26-18-8-4-2-6-16(18)21/h1-8,14,20,22-25H,9-13H2
InChIKeyMDEPBSNWBGQMIG-UHFFFAOYSA-N
MW376.48 g/mol
LogP0.96
Rot. Bonds8

About 2-(hydroxymethyl)-2-[(2-hydroxy-3-phenothiazin-10-ylpropyl)amino]propane-1,3-diol

2-(hydroxymethyl)-2-[(2-hydroxy-3-phenothiazin-10-ylpropyl)amino]propane-1,3-diol (PubChem CID 3859876) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[(2-hydroxy-3-phenothiazin-10-ylpropyl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[(2-hydroxy-3-phenothiazin-10-ylpropyl)amino]propane-1,3-diol
PubChem CID3859876
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name2-(hydroxymethyl)-2-[(2-hydroxy-3-phenothiazin-10-ylpropyl)amino]propane-1,3-diol
SMILESOCC(CO)(CO)NCC(O)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H24N2O4S/c22-11-19(12-23,13-24)20-9-14(25)10-21-15-5-1-3-7-17(15)26-18-8-4-2-6-16(18)21/h1-8,14,20,22-25H,9-13H2
InChIKeyMDEPBSNWBGQMIG-UHFFFAOYSA-N
XLogP0.96
TPSA96.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

Analyze 2-(hydroxymethyl)-2-[(2-hydroxy-3-phenothiazin-10-ylpropyl)amino]propane-1,3-diol 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 2-(hydroxymethyl)-2-[(2-hydroxy-3-phenothiazin-10-ylpropyl)amino]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[(2-hydroxy-3-phenothiazin-10-ylpropyl)amino]propane-1,3-diol (CID 3859876) is 2-(hydroxymethyl)-2-[(2-hydroxy-3-phenothiazin-10-ylpropyl)amino]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[(2-hydroxy-3-phenothiazin-10-ylpropyl)amino]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[(2-hydroxy-3-phenothiazin-10-ylpropyl)amino]propane-1,3-diol is OCC(CO)(CO)NCC(O)CN1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-(hydroxymethyl)-2-[(2-hydroxy-3-phenothiazin-10-ylpropyl)amino]propane-1,3-diol?
The InChIKey is MDEPBSNWBGQMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c22-11-19(12-23,13-24)20-9-14(25)10-21-15-5-1-3-7-17(15)26-18-8-4-2-6-16(18)21/h1-8,14,20,22-25H,9-13H2.
What are the key properties of 2-(hydroxymethyl)-2-[(2-hydroxy-3-phenothiazin-10-ylpropyl)amino]propane-1,3-diol?
2-(hydroxymethyl)-2-[(2-hydroxy-3-phenothiazin-10-ylpropyl)amino]propane-1,3-diol has a molecular weight of 376.48 g/mol, XLogP of 0.96, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[(2-hydroxy-3-phenothiazin-10-ylpropyl)amino]propane-1,3-diol is sourced from PubChem (CID 3859876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).