(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate

C28H21NO3S — CID 3526658

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C28H21NO3S/c30-27(29-23-10-4-6-12-25(23)33-26-13-7-5-11-24(26)29)19-32-28(31)18-20-14-16-22(17-15-20)21-8-2-1-3-9-21/h1-17H,18-19H2
InChIKeyIXDPMAXKDUKAGM-UHFFFAOYSA-N
MW451.55 g/mol
LogP6.27
Rot. Bonds5

About (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate

(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate (PubChem CID 3526658) has the molecular formula C28H21NO3S and a molecular weight of 451.55 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate
PubChem CID3526658
Molecular FormulaC28H21NO3S
Molecular Weight451.55 g/mol
Exact Mass451.12
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C28H21NO3S/c30-27(29-23-10-4-6-12-25(23)33-26-13-7-5-11-24(26)29)19-32-28(31)18-20-14-16-22(17-15-20)21-8-2-1-3-9-21/h1-17H,18-19H2
InChIKeyIXDPMAXKDUKAGM-UHFFFAOYSA-N
XLogP6.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate (CID 3526658) is (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate is O=C(Cc1ccc(-c2ccccc2)cc1)OCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate?
The InChIKey is IXDPMAXKDUKAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO3S/c30-27(29-23-10-4-6-12-25(23)33-26-13-7-5-11-24(26)29)19-32-28(31)18-20-14-16-22(17-15-20)21-8-2-1-3-9-21/h1-17H,18-19H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate?
(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate has a molecular weight of 451.55 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 3526658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).