3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid

C15H15NO2S — CID 59928109

IUPAC3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid
SMILESO=C(O)CCN1c2ccccc2SC2C=CC=CC21
InChIInChI=1S/C15H15NO2S/c17-15(18)9-10-16-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)16/h1-8,11,13H,9-10H2,(H,17,18)
InChIKeyOKXQDOQMGSPBHQ-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.94
Rot. Bonds3

About 3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid

3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid (PubChem CID 59928109) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid.

Molecular Properties

Compound Name3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid
PubChem CID59928109
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid
SMILESO=C(O)CCN1c2ccccc2SC2C=CC=CC21
InChIInChI=1S/C15H15NO2S/c17-15(18)9-10-16-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)16/h1-8,11,13H,9-10H2,(H,17,18)
InChIKeyOKXQDOQMGSPBHQ-UHFFFAOYSA-N
XLogP2.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4a,10a-dihydrophenothiazin-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

Related Compounds

3-(5a,9a-dihydropyrido[3,4-b][1,4]benzothiazin-5-yl)propanoic acid
CID 59928108
1-(4a,10a-dihydrophenothiazin-10-yl)-N,N-dimethylpropan-2-amine;oxalic acid
CID 174754364
1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone
CID 736382
10-phenyl-4a,10a-dihydrophenothiazine
CID 148719639
5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid
CID 174552873
1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2235065
2-[(4aS,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]acetamide
CID 94162766
3-(4-oxo-1,5-benzothiazepin-5-yl)propanoic acid
CID 22440123
10-[[1-(2-methoxy-4-nitrophenyl)triazol-4-yl]methyl]-4a,10a-dihydrophenothiazine
CID 134821519
3-(2,5-dimethyl-2H-1,3-benzothiazol-3-yl)propanoic acid
CID 22056786
bis(but-2-enedioic acid);10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-4a,10a-dihydrophenothiazine
CID 134688224
[2',7'-bis(4a,10a-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 58084727

Frequently Asked Questions

What is the IUPAC name of 3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid?
The IUPAC name of 3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid (CID 59928109) is 3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid.
What is the SMILES notation for 3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid?
The canonical SMILES for 3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid is O=C(O)CCN1c2ccccc2SC2C=CC=CC21.
What is the InChIKey of 3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid?
The InChIKey is OKXQDOQMGSPBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c17-15(18)9-10-16-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)16/h1-8,11,13H,9-10H2,(H,17,18).
What are the key properties of 3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid?
3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid has a molecular weight of 273.36 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid is sourced from PubChem (CID 59928109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).