(2-oxo-2-phenothiazin-10-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate

C26H20N2O5S — CID 2417417

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C26H20N2O5S/c29-23(28-19-10-3-5-12-21(19)34-22-13-6-4-11-20(22)28)16-33-24(30)14-7-15-27-25(31)17-8-1-2-9-18(17)26(27)32/h1-6,8-13H,7,14-16H2
InChIKeyWFVQFMLCVXSFEL-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.44
Rot. Bonds6

About (2-oxo-2-phenothiazin-10-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate

(2-oxo-2-phenothiazin-10-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 2417417) has the molecular formula C26H20N2O5S and a molecular weight of 472.52 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID2417417
Molecular FormulaC26H20N2O5S
Molecular Weight472.52 g/mol
Exact Mass472.11
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C26H20N2O5S/c29-23(28-19-10-3-5-12-21(19)34-22-13-6-4-11-20(22)28)16-33-24(30)14-7-15-27-25(31)17-8-1-2-9-18(17)26(27)32/h1-6,8-13H,7,14-16H2
InChIKeyWFVQFMLCVXSFEL-UHFFFAOYSA-N
XLogP4.44
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-2-phenothiazin-10-ylethyl) butanoate
CID 2629114
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 46789772
(2-oxo-2-piperidin-1-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 55317694
(2-morpholin-4-yl-2-oxoethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363317
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363133
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 42901734
[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363316
(2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4257948
(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate
CID 3526658
bis[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]-oxophosphanium
CID 67892806
(2-oxo-2-phenothiazin-10-ylethyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 2493557

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 2417417) is (2-oxo-2-phenothiazin-10-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate is O=C(CCCN1C(=O)c2ccccc2C1=O)OCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is WFVQFMLCVXSFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5S/c29-23(28-19-10-3-5-12-21(19)34-22-13-6-4-11-20(22)28)16-33-24(30)14-7-15-27-25(31)17-8-1-2-9-18(17)26(27)32/h1-6,8-13H,7,14-16H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate?
(2-oxo-2-phenothiazin-10-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 472.52 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 2417417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).