1-(10-benzylphenothiazin-2-yl)ethyl acetate

C23H21NO2S — CID 166514345

IUPAC1-(10-benzylphenothiazin-2-yl)ethyl acetate
SMILESCC(=O)OC(C)c1ccc2c(c1)N(Cc1ccccc1)c1ccccc1S2
InChIInChI=1S/C23H21NO2S/c1-16(26-17(2)25)19-12-13-23-21(14-19)24(15-18-8-4-3-5-9-18)20-10-6-7-11-22(20)27-23/h3-14,16H,15H2,1-2H3
InChIKeyHZIOYPBAIQMXJC-UHFFFAOYSA-N
MW375.49 g/mol
LogP6.11
Rot. Bonds4

About 1-(10-benzylphenothiazin-2-yl)ethyl acetate

1-(10-benzylphenothiazin-2-yl)ethyl acetate (PubChem CID 166514345) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-(10-benzylphenothiazin-2-yl)ethyl acetate.

Molecular Properties

Compound Name1-(10-benzylphenothiazin-2-yl)ethyl acetate
PubChem CID166514345
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name1-(10-benzylphenothiazin-2-yl)ethyl acetate
SMILESCC(=O)OC(C)c1ccc2c(c1)N(Cc1ccccc1)c1ccccc1S2
InChIInChI=1S/C23H21NO2S/c1-16(26-17(2)25)19-12-13-23-21(14-19)24(15-18-8-4-3-5-9-18)20-10-6-7-11-22(20)27-23/h3-14,16H,15H2,1-2H3
InChIKeyHZIOYPBAIQMXJC-UHFFFAOYSA-N
XLogP6.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 10039378
2-chloro-10-[(3-methylphenyl)methyl]phenothiazine
CID 132591419
[(1R)-1-(4-fluorophenyl)ethyl] 3-phenothiazin-10-ylpropanoate
CID 2524191
1-(4-fluorophenyl)ethyl 3-phenothiazin-10-ylpropanoate
CID 4969584
1-[3-(chloromethyl)phenyl]ethyl acetate
CID 140542956
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[(2R)-1-(2-chlorophenothiazin-10-yl)-1-oxopropan-2-yl] acetate
CID 9119323
1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]propan-2-one
CID 67042165
[(1R)-1-[3-[(1R)-1-acetyloxyethyl]phenyl]ethyl] acetate
CID 11776874
3-benzyl-2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole
CID 2312192
3-methyl-1-phenothiazin-10-ylbutan-2-one
CID 79395572
2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]-1-phenylpropan-1-one
CID 134962845

Frequently Asked Questions

What is the IUPAC name of 1-(10-benzylphenothiazin-2-yl)ethyl acetate?
The IUPAC name of 1-(10-benzylphenothiazin-2-yl)ethyl acetate (CID 166514345) is 1-(10-benzylphenothiazin-2-yl)ethyl acetate.
What is the SMILES notation for 1-(10-benzylphenothiazin-2-yl)ethyl acetate?
The canonical SMILES for 1-(10-benzylphenothiazin-2-yl)ethyl acetate is CC(=O)OC(C)c1ccc2c(c1)N(Cc1ccccc1)c1ccccc1S2.
What is the InChIKey of 1-(10-benzylphenothiazin-2-yl)ethyl acetate?
The InChIKey is HZIOYPBAIQMXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-16(26-17(2)25)19-12-13-23-21(14-19)24(15-18-8-4-3-5-9-18)20-10-6-7-11-22(20)27-23/h3-14,16H,15H2,1-2H3.
What are the key properties of 1-(10-benzylphenothiazin-2-yl)ethyl acetate?
1-(10-benzylphenothiazin-2-yl)ethyl acetate has a molecular weight of 375.49 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-benzylphenothiazin-2-yl)ethyl acetate is sourced from PubChem (CID 166514345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).