3-(3,7-dichlorophenothiazin-10-yl)propanoic acid

C15H11Cl2NO2S — CID 86272453

IUPAC3-(3,7-dichlorophenothiazin-10-yl)propanoic acid
SMILESO=C(O)CCN1c2ccc(Cl)cc2Sc2cc(Cl)ccc21
InChIInChI=1S/C15H11Cl2NO2S/c16-9-1-3-11-13(7-9)21-14-8-10(17)2-4-12(14)18(11)6-5-15(19)20/h1-4,7-8H,5-6H2,(H,19,20)
InChIKeyLDIVBPQKXNEANT-UHFFFAOYSA-N
MW340.23 g/mol
LogP5.07
Rot. Bonds3

About 3-(3,7-dichlorophenothiazin-10-yl)propanoic acid

3-(3,7-dichlorophenothiazin-10-yl)propanoic acid (PubChem CID 86272453) has the molecular formula C15H11Cl2NO2S and a molecular weight of 340.23 g/mol. Its IUPAC name is 3-(3,7-dichlorophenothiazin-10-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,7-dichlorophenothiazin-10-yl)propanoic acid
PubChem CID86272453
Molecular FormulaC15H11Cl2NO2S
Molecular Weight340.23 g/mol
Exact Mass338.99
IUPAC Name3-(3,7-dichlorophenothiazin-10-yl)propanoic acid
SMILESO=C(O)CCN1c2ccc(Cl)cc2Sc2cc(Cl)ccc21
InChIInChI=1S/C15H11Cl2NO2S/c16-9-1-3-11-13(7-9)21-14-8-10(17)2-4-12(14)18(11)6-5-15(19)20/h1-4,7-8H,5-6H2,(H,19,20)
InChIKeyLDIVBPQKXNEANT-UHFFFAOYSA-N
XLogP5.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.23
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,7-dichlorophenothiazin-10-yl)propanoic acid 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-(3,7-dichlorophenothiazin-10-yl)propanoic acid?
The IUPAC name of 3-(3,7-dichlorophenothiazin-10-yl)propanoic acid (CID 86272453) is 3-(3,7-dichlorophenothiazin-10-yl)propanoic acid.
What is the SMILES notation for 3-(3,7-dichlorophenothiazin-10-yl)propanoic acid?
The canonical SMILES for 3-(3,7-dichlorophenothiazin-10-yl)propanoic acid is O=C(O)CCN1c2ccc(Cl)cc2Sc2cc(Cl)ccc21.
What is the InChIKey of 3-(3,7-dichlorophenothiazin-10-yl)propanoic acid?
The InChIKey is LDIVBPQKXNEANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO2S/c16-9-1-3-11-13(7-9)21-14-8-10(17)2-4-12(14)18(11)6-5-15(19)20/h1-4,7-8H,5-6H2,(H,19,20).
What are the key properties of 3-(3,7-dichlorophenothiazin-10-yl)propanoic acid?
3-(3,7-dichlorophenothiazin-10-yl)propanoic acid has a molecular weight of 340.23 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dichlorophenothiazin-10-yl)propanoic acid is sourced from PubChem (CID 86272453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).