3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one

C21H14N4O2S — CID 38934577

IUPAC3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one
SMILESO=C(Cn1nnc2ccccc2c1=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H14N4O2S/c26-20(13-24-21(27)14-7-1-2-8-15(14)22-23-24)25-16-9-3-5-11-18(16)28-19-12-6-4-10-17(19)25/h1-12H,13H2
InChIKeyQRVIMNCCTVGRDL-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.62
Rot. Bonds2

About 3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one

3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one (PubChem CID 38934577) has the molecular formula C21H14N4O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is 3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one
PubChem CID38934577
Molecular FormulaC21H14N4O2S
Molecular Weight386.44 g/mol
Exact Mass386.08
IUPAC Name3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one
SMILESO=C(Cn1nnc2ccccc2c1=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H14N4O2S/c26-20(13-24-21(27)14-7-1-2-8-15(14)22-23-24)25-16-9-3-5-11-18(16)28-19-12-6-4-10-17(19)25/h1-12H,13H2
InChIKeyQRVIMNCCTVGRDL-UHFFFAOYSA-N
XLogP3.62
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 8006440
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 30896765
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
3-[2-(4-chlorophenyl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714491
3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 7583588
3-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714477
3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 4910274
3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 51262022
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 27826035
3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one
CID 8025147
3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 34811273

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one (CID 38934577) is 3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one is O=C(Cn1nnc2ccccc2c1=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one?
The InChIKey is QRVIMNCCTVGRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2S/c26-20(13-24-21(27)14-7-1-2-8-15(14)22-23-24)25-16-9-3-5-11-18(16)28-19-12-6-4-10-17(19)25/h1-12H,13H2.
What are the key properties of 3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one?
3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one has a molecular weight of 386.44 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 38934577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).