2-(3-thioxanthen-9-ylidenepropyl)isoindole-1,3-dione

C24H17NO2S — CID 4311357

IUPAC2-(3-thioxanthen-9-ylidenepropyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC=C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C24H17NO2S/c26-23-19-10-1-2-11-20(19)24(27)25(23)15-7-12-16-17-8-3-5-13-21(17)28-22-14-6-4-9-18(16)22/h1-6,8-14H,7,15H2
InChIKeyAILZRQCCDJRZTH-UHFFFAOYSA-N
MW383.47 g/mol
LogP5.27
Rot. Bonds3

About 2-(3-thioxanthen-9-ylidenepropyl)isoindole-1,3-dione

2-(3-thioxanthen-9-ylidenepropyl)isoindole-1,3-dione (PubChem CID 4311357) has the molecular formula C24H17NO2S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(3-thioxanthen-9-ylidenepropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-thioxanthen-9-ylidenepropyl)isoindole-1,3-dione
PubChem CID4311357
Molecular FormulaC24H17NO2S
Molecular Weight383.47 g/mol
Exact Mass383.10
IUPAC Name2-(3-thioxanthen-9-ylidenepropyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC=C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C24H17NO2S/c26-23-19-10-1-2-11-20(19)24(27)25(23)15-7-12-16-17-8-3-5-13-21(17)28-22-14-6-4-9-18(16)22/h1-6,8-14H,7,15H2
InChIKeyAILZRQCCDJRZTH-UHFFFAOYSA-N
XLogP5.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-thioxanthen-9-ylideneethanol
CID 19261657
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
4-(1,3-dioxoisoindol-2-yl)butanal;ethane
CID 145335589
2-(3-iminopropyl)isoindole-1,3-dione
CID 90696348
2-[4-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
CID 157309570
2-[4-[(3E)-3-(2-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
CID 20839001
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine
CID 130229299
2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine
CID 130229298
1-(2-bromoethyl)-4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine
CID 5053540
2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
CID 17012

Frequently Asked Questions

What is the IUPAC name of 2-(3-thioxanthen-9-ylidenepropyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-thioxanthen-9-ylidenepropyl)isoindole-1,3-dione (CID 4311357) is 2-(3-thioxanthen-9-ylidenepropyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-thioxanthen-9-ylidenepropyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-thioxanthen-9-ylidenepropyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCC=C1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-(3-thioxanthen-9-ylidenepropyl)isoindole-1,3-dione?
The InChIKey is AILZRQCCDJRZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO2S/c26-23-19-10-1-2-11-20(19)24(27)25(23)15-7-12-16-17-8-3-5-13-21(17)28-22-14-6-4-9-18(16)22/h1-6,8-14H,7,15H2.
What are the key properties of 2-(3-thioxanthen-9-ylidenepropyl)isoindole-1,3-dione?
2-(3-thioxanthen-9-ylidenepropyl)isoindole-1,3-dione has a molecular weight of 383.47 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-thioxanthen-9-ylidenepropyl)isoindole-1,3-dione is sourced from PubChem (CID 4311357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).