4-(5-oxophenothiazin-10-yl)-2-(1-phenylethyl)isoindole-1,3-dione

C28H20N2O3S — CID 118972403

IUPAC4-(5-oxophenothiazin-10-yl)-2-(1-phenylethyl)isoindole-1,3-dione
SMILESCC(c1ccccc1)N1C(=O)c2cccc(N3c4ccccc4S(=O)c4ccccc43)c2C1=O
InChIInChI=1S/C28H20N2O3S/c1-18(19-10-3-2-4-11-19)29-27(31)20-12-9-15-23(26(20)28(29)32)30-21-13-5-7-16-24(21)34(33)25-17-8-6-14-22(25)30/h2-18H,1H3
InChIKeyODUOEXDWKSWZTL-UHFFFAOYSA-N
MW464.55 g/mol
LogP5.99
Rot. Bonds3

About 4-(5-oxophenothiazin-10-yl)-2-(1-phenylethyl)isoindole-1,3-dione

4-(5-oxophenothiazin-10-yl)-2-(1-phenylethyl)isoindole-1,3-dione (PubChem CID 118972403) has the molecular formula C28H20N2O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 4-(5-oxophenothiazin-10-yl)-2-(1-phenylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(5-oxophenothiazin-10-yl)-2-(1-phenylethyl)isoindole-1,3-dione
PubChem CID118972403
Molecular FormulaC28H20N2O3S
Molecular Weight464.55 g/mol
Exact Mass464.12
IUPAC Name4-(5-oxophenothiazin-10-yl)-2-(1-phenylethyl)isoindole-1,3-dione
SMILESCC(c1ccccc1)N1C(=O)c2cccc(N3c4ccccc4S(=O)c4ccccc43)c2C1=O
InChIInChI=1S/C28H20N2O3S/c1-18(19-10-3-2-4-11-19)29-27(31)20-12-9-15-23(26(20)28(29)32)30-21-13-5-7-16-24(21)34(33)25-17-8-6-14-22(25)30/h2-18H,1H3
InChIKeyODUOEXDWKSWZTL-UHFFFAOYSA-N
XLogP5.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione
CID 69018522
6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 2900583
2-[(1R)-1-(3-chlorophenyl)ethyl]isoindole-1,3-dione
CID 101386514
11-methylidene-5-propan-2-ylbenzo[b][1,4]benzothiazepin-6-one
CID 140668874
2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione
CID 91078118
1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid
CID 887935
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(methylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 58296027
N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-1-phenylmethanesulfonamide
CID 90840344
2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 23627428
1-phenyl-10-propan-2-ylpyrido[3,2-b][1,4]benzothiazin-1-ium 5-oxide
CID 170420107
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide
CID 23627249

Frequently Asked Questions

What is the IUPAC name of 4-(5-oxophenothiazin-10-yl)-2-(1-phenylethyl)isoindole-1,3-dione?
The IUPAC name of 4-(5-oxophenothiazin-10-yl)-2-(1-phenylethyl)isoindole-1,3-dione (CID 118972403) is 4-(5-oxophenothiazin-10-yl)-2-(1-phenylethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-(5-oxophenothiazin-10-yl)-2-(1-phenylethyl)isoindole-1,3-dione?
The canonical SMILES for 4-(5-oxophenothiazin-10-yl)-2-(1-phenylethyl)isoindole-1,3-dione is CC(c1ccccc1)N1C(=O)c2cccc(N3c4ccccc4S(=O)c4ccccc43)c2C1=O.
What is the InChIKey of 4-(5-oxophenothiazin-10-yl)-2-(1-phenylethyl)isoindole-1,3-dione?
The InChIKey is ODUOEXDWKSWZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O3S/c1-18(19-10-3-2-4-11-19)29-27(31)20-12-9-15-23(26(20)28(29)32)30-21-13-5-7-16-24(21)34(33)25-17-8-6-14-22(25)30/h2-18H,1H3.
What are the key properties of 4-(5-oxophenothiazin-10-yl)-2-(1-phenylethyl)isoindole-1,3-dione?
4-(5-oxophenothiazin-10-yl)-2-(1-phenylethyl)isoindole-1,3-dione has a molecular weight of 464.55 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxophenothiazin-10-yl)-2-(1-phenylethyl)isoindole-1,3-dione is sourced from PubChem (CID 118972403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).