2-(3-methylphenoxy)-1-phenothiazin-10-ylethanone

C21H17NO2S — CID 3078039

IUPAC2-(3-methylphenoxy)-1-phenothiazin-10-ylethanone
SMILESCc1cccc(OCC(=O)N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C21H17NO2S/c1-15-7-6-8-16(13-15)24-14-21(23)22-17-9-2-4-11-19(17)25-20-12-5-3-10-18(20)22/h2-13H,14H2,1H3
InChIKeyFIUCBUKREFBMJI-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.20
Rot. Bonds3

About 2-(3-methylphenoxy)-1-phenothiazin-10-ylethanone

2-(3-methylphenoxy)-1-phenothiazin-10-ylethanone (PubChem CID 3078039) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-phenothiazin-10-ylethanone
PubChem CID3078039
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name2-(3-methylphenoxy)-1-phenothiazin-10-ylethanone
SMILESCc1cccc(OCC(=O)N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C21H17NO2S/c1-15-7-6-8-16(13-15)24-14-21(23)22-17-9-2-4-11-19(17)25-20-12-5-3-10-18(20)22/h2-13H,14H2,1H3
InChIKeyFIUCBUKREFBMJI-UHFFFAOYSA-N
XLogP5.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

10H-Phenothiazine, 10-((2-naphthalenyloxy)acetyl)-
CID 1350746
10H-Phenothiazine, 10-(phenoxyacetyl)-
CID 667799
o-tolyl 10H-phenothiazine-10-carboxylate
CID 24905592
p-tolyl 10H-phenothiazine-10-carboxylate
CID 24905594
2-(4-methoxyphenoxy)-1-(10H-phenothiazin-10-yl)ethanone
CID 607829
m-tolyl 10H-phenothiazine-10-carboxylate
CID 24905593
(5Z)-5-[[4-(2-oxo-2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46947276
2-(2-methylphenoxy)-N-[2-(methylthio)phenyl]acetamide
CID 900788
(3-methoxyphenyl)(10H-phenothiazin-10-yl)methanone
CID 667801
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2095974
2-phenoxy-N-{4-[(phenylthio)methyl]phenyl}acetamide
CID 2288026
2-(3-Fluorophenoxy)-1-phenothiazin-10-ylethan-1-one
CID 4614316

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-phenothiazin-10-ylethanone (CID 3078039) is 2-(3-methylphenoxy)-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-phenothiazin-10-ylethanone is Cc1cccc(OCC(=O)N2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-phenothiazin-10-ylethanone?
The InChIKey is FIUCBUKREFBMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-15-7-6-8-16(13-15)24-14-21(23)22-17-9-2-4-11-19(17)25-20-12-5-3-10-18(20)22/h2-13H,14H2,1H3.
What are the key properties of 2-(3-methylphenoxy)-1-phenothiazin-10-ylethanone?
2-(3-methylphenoxy)-1-phenothiazin-10-ylethanone has a molecular weight of 347.44 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 3078039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).