(2-oxo-2-phenothiazin-10-ylethyl) 2-(3-fluorophenyl)acetate

C22H16FNO3S — CID 8590543

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 2-(3-fluorophenyl)acetate
SMILESO=C(Cc1cccc(F)c1)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H16FNO3S/c23-16-7-5-6-15(12-16)13-22(26)27-14-21(25)24-17-8-1-3-10-19(17)28-20-11-4-2-9-18(20)24/h1-12H,13-14H2
InChIKeyCWALHURLTZZYFJ-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.74
Rot. Bonds4

About (2-oxo-2-phenothiazin-10-ylethyl) 2-(3-fluorophenyl)acetate

(2-oxo-2-phenothiazin-10-ylethyl) 2-(3-fluorophenyl)acetate (PubChem CID 8590543) has the molecular formula C22H16FNO3S and a molecular weight of 393.44 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 2-(3-fluorophenyl)acetate
PubChem CID8590543
Molecular FormulaC22H16FNO3S
Molecular Weight393.44 g/mol
Exact Mass393.08
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 2-(3-fluorophenyl)acetate
SMILESO=C(Cc1cccc(F)c1)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H16FNO3S/c23-16-7-5-6-15(12-16)13-22(26)27-14-21(25)24-17-8-1-3-10-19(17)28-20-11-4-2-9-18(20)24/h1-12H,13-14H2
InChIKeyCWALHURLTZZYFJ-UHFFFAOYSA-N
XLogP4.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.74
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-(3-fluorophenyl)acetate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-(3-fluorophenyl)acetate (CID 8590543) is (2-oxo-2-phenothiazin-10-ylethyl) 2-(3-fluorophenyl)acetate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 2-(3-fluorophenyl)acetate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 2-(3-fluorophenyl)acetate is O=C(Cc1cccc(F)c1)OCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 2-(3-fluorophenyl)acetate?
The InChIKey is CWALHURLTZZYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3S/c23-16-7-5-6-15(12-16)13-22(26)27-14-21(25)24-17-8-1-3-10-19(17)28-20-11-4-2-9-18(20)24/h1-12H,13-14H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 2-(3-fluorophenyl)acetate?
(2-oxo-2-phenothiazin-10-ylethyl) 2-(3-fluorophenyl)acetate has a molecular weight of 393.44 g/mol, XLogP of 4.74, 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-fluorophenyl)acetate is sourced from PubChem (CID 8590543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).