3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one

C18H16N4O2S — CID 51262022

IUPAC3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESO=C(CCn1nnc2ccccc2c1=O)N1CCSc2ccccc21
InChIInChI=1S/C18H16N4O2S/c23-17(21-11-12-25-16-8-4-3-7-15(16)21)9-10-22-18(24)13-5-1-2-6-14(13)19-20-22/h1-8H,9-12H2
InChIKeyHQHFDSCSDCPYNG-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.32
Rot. Bonds3

About 3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one

3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one (PubChem CID 51262022) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
PubChem CID51262022
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESO=C(CCn1nnc2ccccc2c1=O)N1CCSc2ccccc21
InChIInChI=1S/C18H16N4O2S/c23-17(21-11-12-25-16-8-4-3-7-15(16)21)9-10-22-18(24)13-5-1-2-6-14(13)19-20-22/h1-8H,9-12H2
InChIKeyHQHFDSCSDCPYNG-UHFFFAOYSA-N
XLogP2.32
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 34811273
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-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 46531598
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 120818619
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one
CID 38934577
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120818618
N,N-diethyl-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55447787
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921695
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 71877279
3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 35815227

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one (CID 51262022) is 3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one is O=C(CCn1nnc2ccccc2c1=O)N1CCSc2ccccc21.
What is the InChIKey of 3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The InChIKey is HQHFDSCSDCPYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c23-17(21-11-12-25-16-8-4-3-7-15(16)21)9-10-22-18(24)13-5-1-2-6-14(13)19-20-22/h1-8H,9-12H2.
What are the key properties of 3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one has a molecular weight of 352.42 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 51262022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).