(2-oxo-2-phenothiazin-10-ylethyl) 2-naphthalen-1-yloxyacetate

C26H19NO4S — CID 3900301

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 2-naphthalen-1-yloxyacetate
SMILESO=C(COc1cccc2ccccc12)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C26H19NO4S/c28-25(27-20-11-3-5-14-23(20)32-24-15-6-4-12-21(24)27)16-31-26(29)17-30-22-13-7-9-18-8-1-2-10-19(18)22/h1-15H,16-17H2
InChIKeyWDTHQJLPLPUSKH-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.59
Rot. Bonds5

About (2-oxo-2-phenothiazin-10-ylethyl) 2-naphthalen-1-yloxyacetate

(2-oxo-2-phenothiazin-10-ylethyl) 2-naphthalen-1-yloxyacetate (PubChem CID 3900301) has the molecular formula C26H19NO4S and a molecular weight of 441.51 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 2-naphthalen-1-yloxyacetate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 2-naphthalen-1-yloxyacetate
PubChem CID3900301
Molecular FormulaC26H19NO4S
Molecular Weight441.51 g/mol
Exact Mass441.10
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 2-naphthalen-1-yloxyacetate
SMILESO=C(COc1cccc2ccccc12)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C26H19NO4S/c28-25(27-20-11-3-5-14-23(20)32-24-15-6-4-12-21(24)27)16-31-26(29)17-30-22-13-7-9-18-8-1-2-10-19(18)22/h1-15H,16-17H2
InChIKeyWDTHQJLPLPUSKH-UHFFFAOYSA-N
XLogP5.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10H-Phenothiazine, 10-((2-naphthalenyloxy)acetyl)-
CID 1350746
naphthalen-1-yl 10H-phenothiazine-10-carboxylate
CID 16645664
naphthalen-2-yl 10H-phenothiazine-10-carboxylate
CID 24905710
2-[6-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-1-phenothiazin-10-ylethanone
CID 134157879
10H-Phenothiazine, 10-((4-methylphenoxy)acetyl)-
CID 2112185
10H-Phenothiazine, 10-((1-naphthalenyloxy)acetyl)-
CID 2317080
10H-Phenothiazine, 10-((2-methylphenoxy)acetyl)-
CID 3038598
10H-Phenothiazine, 10-((3-methylphenoxy)acetyl)-
CID 3078039
1-phenothiazin-10-yl-2-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]ethanone
CID 1213293
2-(naphthalen-2-yloxy)-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]ethanone
CID 1893753
2-[4-[3-[2-(Trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-naphthalen-1-yloxypropanoate
CID 69570611
2-[4-[3-[2-(Trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-[5-(dimethylamino)naphthalen-1-yl]oxypropanoate
CID 69570799

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-naphthalen-1-yloxyacetate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-naphthalen-1-yloxyacetate (CID 3900301) is (2-oxo-2-phenothiazin-10-ylethyl) 2-naphthalen-1-yloxyacetate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 2-naphthalen-1-yloxyacetate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 2-naphthalen-1-yloxyacetate is O=C(COc1cccc2ccccc12)OCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 2-naphthalen-1-yloxyacetate?
The InChIKey is WDTHQJLPLPUSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO4S/c28-25(27-20-11-3-5-14-23(20)32-24-15-6-4-12-21(24)27)16-31-26(29)17-30-22-13-7-9-18-8-1-2-10-19(18)22/h1-15H,16-17H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 2-naphthalen-1-yloxyacetate?
(2-oxo-2-phenothiazin-10-ylethyl) 2-naphthalen-1-yloxyacetate has a molecular weight of 441.51 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 2-naphthalen-1-yloxyacetate is sourced from PubChem (CID 3900301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).