2-[2-[(4aR,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]ethyl]isoindole-1,3-dione

C23H20N2O2S — CID 94162780

IUPAC2-[2-[(4aR,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]ethyl]isoindole-1,3-dione
SMILESCN1c2ccccc2S[C@@H]2C=CC(CCN3C(=O)c4ccccc4C3=O)=C[C@@H]21
InChIInChI=1S/C23H20N2O2S/c1-24-18-8-4-5-9-20(18)28-21-11-10-15(14-19(21)24)12-13-25-22(26)16-6-2-3-7-17(16)23(25)27/h2-11,14,19,21H,12-13H2,1H3/t19-,21+/m0/s1
InChIKeyCLJYTWXMEAQEJM-PZJWPPBQSA-N
MW388.49 g/mol
LogP4.15
Rot. Bonds3

About 2-[2-[(4aR,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]ethyl]isoindole-1,3-dione

2-[2-[(4aR,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 94162780) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[2-[(4aR,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(4aR,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]ethyl]isoindole-1,3-dione
PubChem CID94162780
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name2-[2-[(4aR,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]ethyl]isoindole-1,3-dione
SMILESCN1c2ccccc2S[C@@H]2C=CC(CCN3C(=O)c4ccccc4C3=O)=C[C@@H]21
InChIInChI=1S/C23H20N2O2S/c1-24-18-8-4-5-9-20(18)28-21-11-10-15(14-19(21)24)12-13-25-22(26)16-6-2-3-7-17(16)23(25)27/h2-11,14,19,21H,12-13H2,1H3/t19-,21+/m0/s1
InChIKeyCLJYTWXMEAQEJM-PZJWPPBQSA-N
XLogP4.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[(4aR,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]ethyl]isoindole-1,3-dione with MolForge

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Related Compounds

3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole
CID 174831348
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole
CID 141122930
2-[2-(4-aminophenyl)ethyl]isoindole-1,3-dione
CID 10849371
2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 1497777
2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoindole-1,3-dione
CID 15670031
ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate
CID 24947858
hydron;2-propylisoindole-1,3-dione
CID 174827386
1,3-diethyl-5-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 20589079
3-methyl-2H-1,3-benzothiazole-2-carbaldehyde
CID 174407805
2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]ethyl]isoindole-1,3-dione
CID 166009337
2-(3-thioxanthen-9-ylidenepropyl)isoindole-1,3-dione
CID 4311357

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(4aR,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]ethyl]isoindole-1,3-dione (CID 94162780) is 2-[2-[(4aR,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(4aR,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(4aR,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]ethyl]isoindole-1,3-dione is CN1c2ccccc2S[C@@H]2C=CC(CCN3C(=O)c4ccccc4C3=O)=C[C@@H]21.
What is the InChIKey of 2-[2-[(4aR,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is CLJYTWXMEAQEJM-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-24-18-8-4-5-9-20(18)28-21-11-10-15(14-19(21)24)12-13-25-22(26)16-6-2-3-7-17(16)23(25)27/h2-11,14,19,21H,12-13H2,1H3/t19-,21+/m0/s1.
What are the key properties of 2-[2-[(4aR,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]ethyl]isoindole-1,3-dione?
2-[2-[(4aR,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 388.49 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 94162780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).