(2-oxo-2-phenothiazin-10-ylethyl) 2-(3,4-dimethylphenyl)acetate

C24H21NO3S — CID 7904861

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1C
InChIInChI=1S/C24H21NO3S/c1-16-11-12-18(13-17(16)2)14-24(27)28-15-23(26)25-19-7-3-5-9-21(19)29-22-10-6-4-8-20(22)25/h3-13H,14-15H2,1-2H3
InChIKeyODVTUTNQBNBFTE-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.22
Rot. Bonds4

About (2-oxo-2-phenothiazin-10-ylethyl) 2-(3,4-dimethylphenyl)acetate

(2-oxo-2-phenothiazin-10-ylethyl) 2-(3,4-dimethylphenyl)acetate (PubChem CID 7904861) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 2-(3,4-dimethylphenyl)acetate
PubChem CID7904861
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1C
InChIInChI=1S/C24H21NO3S/c1-16-11-12-18(13-17(16)2)14-24(27)28-15-23(26)25-19-7-3-5-9-21(19)29-22-10-6-4-8-20(22)25/h3-13H,14-15H2,1-2H3
InChIKeyODVTUTNQBNBFTE-UHFFFAOYSA-N
XLogP5.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate
CID 3526658
(2-oxo-2-phenothiazin-10-ylethyl) butanoate
CID 2629114
(2-oxo-2-phenothiazin-10-ylethyl) 2-(2,6-dichlorophenyl)acetate
CID 3608464
(2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate
CID 4999906
(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
CID 23765646
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904837
(2-oxo-2-phenothiazin-10-ylethyl) 2-methoxybenzoate
CID 2586236
(2-oxo-2-phenothiazin-10-ylethyl) 2-(2-fluorophenoxy)acetate
CID 7842440
(2-oxo-2-phenothiazin-10-ylethyl) 2-cyclohexylacetate
CID 2092512
(2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate
CID 27749154
[2-(tert-butylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 2540902
(2-oxo-2-phenothiazin-10-ylethyl) (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2536904

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-(3,4-dimethylphenyl)acetate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-(3,4-dimethylphenyl)acetate (CID 7904861) is (2-oxo-2-phenothiazin-10-ylethyl) 2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 2-(3,4-dimethylphenyl)acetate is Cc1ccc(CC(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1C.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 2-(3,4-dimethylphenyl)acetate?
The InChIKey is ODVTUTNQBNBFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-16-11-12-18(13-17(16)2)14-24(27)28-15-23(26)25-19-7-3-5-9-21(19)29-22-10-6-4-8-20(22)25/h3-13H,14-15H2,1-2H3.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 2-(3,4-dimethylphenyl)acetate?
(2-oxo-2-phenothiazin-10-ylethyl) 2-(3,4-dimethylphenyl)acetate has a molecular weight of 403.50 g/mol, XLogP of 5.22, 4 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-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 7904861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).