2-(4-methylphenoxy)-1-phenothiazin-10-ylethanone

C21H17NO2S — CID 2112185

IUPAC2-(4-methylphenoxy)-1-phenothiazin-10-ylethanone
SMILESCc1ccc(OCC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C21H17NO2S/c1-15-10-12-16(13-11-15)24-14-21(23)22-17-6-2-4-8-19(17)25-20-9-5-3-7-18(20)22/h2-13H,14H2,1H3
InChIKeyPOLJZERRBRDYRA-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.20
Rot. Bonds3

About 2-(4-methylphenoxy)-1-phenothiazin-10-ylethanone

2-(4-methylphenoxy)-1-phenothiazin-10-ylethanone (PubChem CID 2112185) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-phenothiazin-10-ylethanone
PubChem CID2112185
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name2-(4-methylphenoxy)-1-phenothiazin-10-ylethanone
SMILESCc1ccc(OCC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C21H17NO2S/c1-15-10-12-16(13-11-15)24-14-21(23)22-17-6-2-4-8-19(17)25-20-9-5-3-7-18(20)22/h2-13H,14H2,1H3
InChIKeyPOLJZERRBRDYRA-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-(4-methylphenoxy)-1-phenothiazin-10-ylethanone (CID 2112185) is 2-(4-methylphenoxy)-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-(4-methylphenoxy)-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-(4-methylphenoxy)-1-phenothiazin-10-ylethanone is Cc1ccc(OCC(=O)N2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-1-phenothiazin-10-ylethanone?
The InChIKey is POLJZERRBRDYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-15-10-12-16(13-11-15)24-14-21(23)22-17-6-2-4-8-19(17)25-20-9-5-3-7-18(20)22/h2-13H,14H2,1H3.
What are the key properties of 2-(4-methylphenoxy)-1-phenothiazin-10-ylethanone?
2-(4-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-(4-methylphenoxy)-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 2112185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).