1-(5,5-dioxophenothiazin-10-yl)-2-(4-methoxyphenyl)ethanone

C21H17NO4S — CID 66507362

IUPAC1-(5,5-dioxophenothiazin-10-yl)-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2c3ccccc3S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H17NO4S/c1-26-16-12-10-15(11-13-16)14-21(23)22-17-6-2-4-8-19(17)27(24,25)20-9-5-3-7-18(20)22/h2-13H,14H2,1H3
InChIKeyGBVRWMSUUDSANX-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.75
Rot. Bonds3

About 1-(5,5-dioxophenothiazin-10-yl)-2-(4-methoxyphenyl)ethanone

1-(5,5-dioxophenothiazin-10-yl)-2-(4-methoxyphenyl)ethanone (PubChem CID 66507362) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-(5,5-dioxophenothiazin-10-yl)-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(5,5-dioxophenothiazin-10-yl)-2-(4-methoxyphenyl)ethanone
PubChem CID66507362
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name1-(5,5-dioxophenothiazin-10-yl)-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2c3ccccc3S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H17NO4S/c1-26-16-12-10-15(11-13-16)14-21(23)22-17-6-2-4-8-19(17)27(24,25)20-9-5-3-7-18(20)22/h2-13H,14H2,1H3
InChIKeyGBVRWMSUUDSANX-UHFFFAOYSA-N
XLogP3.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone
CID 744395
2-(4-methoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 8910906
1-[2-(4-methoxyphenyl)acetyl]-2,3-dihydroquinolin-4-one
CID 110424740
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 669074
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
ethyl 2-(5,5-dioxophenothiazin-10-yl)-2-oxoacetate
CID 66507132
[1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone
CID 53151438
4-[2-(4-methoxyphenyl)acetyl]-1-propan-2-yl-3H-quinoxalin-2-one
CID 110713507
1-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-2,2-diphenylethanone
CID 99185253
1-(3-hydroxyazetidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 63106560
1-(2-aminophenyl)-2-(4-methoxyphenyl)ethanone
CID 15573867
methyl 2-[2-(4-methoxyphenyl)acetyl]benzoate
CID 14946047

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dioxophenothiazin-10-yl)-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-(5,5-dioxophenothiazin-10-yl)-2-(4-methoxyphenyl)ethanone (CID 66507362) is 1-(5,5-dioxophenothiazin-10-yl)-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(5,5-dioxophenothiazin-10-yl)-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(5,5-dioxophenothiazin-10-yl)-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2c3ccccc3S(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 1-(5,5-dioxophenothiazin-10-yl)-2-(4-methoxyphenyl)ethanone?
The InChIKey is GBVRWMSUUDSANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-26-16-12-10-15(11-13-16)14-21(23)22-17-6-2-4-8-19(17)27(24,25)20-9-5-3-7-18(20)22/h2-13H,14H2,1H3.
What are the key properties of 1-(5,5-dioxophenothiazin-10-yl)-2-(4-methoxyphenyl)ethanone?
1-(5,5-dioxophenothiazin-10-yl)-2-(4-methoxyphenyl)ethanone has a molecular weight of 379.44 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dioxophenothiazin-10-yl)-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 66507362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).