3-(phenothiazin-10-ylmethyl)benzoic acid

C20H15NO2S — CID 19024857

IUPAC3-(phenothiazin-10-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CN2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C20H15NO2S/c22-20(23)15-7-5-6-14(12-15)13-21-16-8-1-3-10-18(16)24-19-11-4-2-9-17(19)21/h1-12H,13H2,(H,22,23)
InChIKeyNUJICNAUJXUBNP-UHFFFAOYSA-N
MW333.41 g/mol
LogP5.19
Rot. Bonds3

About 3-(phenothiazin-10-ylmethyl)benzoic acid

3-(phenothiazin-10-ylmethyl)benzoic acid (PubChem CID 19024857) has the molecular formula C20H15NO2S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-(phenothiazin-10-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(phenothiazin-10-ylmethyl)benzoic acid
PubChem CID19024857
Molecular FormulaC20H15NO2S
Molecular Weight333.41 g/mol
Exact Mass333.08
IUPAC Name3-(phenothiazin-10-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CN2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C20H15NO2S/c22-20(23)15-7-5-6-14(12-15)13-21-16-8-1-3-10-18(16)24-19-11-4-2-9-17(19)21/h1-12H,13H2,(H,22,23)
InChIKeyNUJICNAUJXUBNP-UHFFFAOYSA-N
XLogP5.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.41
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(phenothiazin-10-ylmethyl)benzoic 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-(phenothiazin-10-ylmethyl)benzoic acid?
The IUPAC name of 3-(phenothiazin-10-ylmethyl)benzoic acid (CID 19024857) is 3-(phenothiazin-10-ylmethyl)benzoic acid.
What is the SMILES notation for 3-(phenothiazin-10-ylmethyl)benzoic acid?
The canonical SMILES for 3-(phenothiazin-10-ylmethyl)benzoic acid is O=C(O)c1cccc(CN2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 3-(phenothiazin-10-ylmethyl)benzoic acid?
The InChIKey is NUJICNAUJXUBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2S/c22-20(23)15-7-5-6-14(12-15)13-21-16-8-1-3-10-18(16)24-19-11-4-2-9-17(19)21/h1-12H,13H2,(H,22,23).
What are the key properties of 3-(phenothiazin-10-ylmethyl)benzoic acid?
3-(phenothiazin-10-ylmethyl)benzoic acid has a molecular weight of 333.41 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenothiazin-10-ylmethyl)benzoic acid is sourced from PubChem (CID 19024857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).