2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

C13H9F3N4O4S — CID 146000917

IUPAC2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCON=C1CN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)C1
InChIInChI=1S/C13H9F3N4O4S/c1-24-18-7-4-19(5-7)12-17-11(21)8-2-6(13(14,15)16)3-9(20(22)23)10(8)25-12/h2-3H,4-5H2,1H3
InChIKeyXOLSMABVLLZCAR-UHFFFAOYSA-N
MW374.30 g/mol
LogP2.41
Rot. Bonds3

About 2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one (PubChem CID 146000917) has the molecular formula C13H9F3N4O4S and a molecular weight of 374.30 g/mol. Its IUPAC name is 2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
PubChem CID146000917
Molecular FormulaC13H9F3N4O4S
Molecular Weight374.30 g/mol
Exact Mass374.03
IUPAC Name2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCON=C1CN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)C1
InChIInChI=1S/C13H9F3N4O4S/c1-24-18-7-4-19(5-7)12-17-11(21)8-2-6(13(14,15)16)3-9(20(22)23)10(8)25-12/h2-3H,4-5H2,1H3
InChIKeyXOLSMABVLLZCAR-UHFFFAOYSA-N
XLogP2.41
TPSA97.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 72700154
2-[(2R)-4-[(4-methoxyiminocyclohexyl)methyl]-2-methylpiperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 155539792
2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 164618618
2-[4-[(2E)-2-ethoxyiminopropyl]piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 155512226
2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride
CID 122552403
2-[4-(2-methoxybenzoyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 118726621
2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 122552418
2-(4-benzylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 42646187
2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride
CID 134262692
2-(4-heptylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 169441351
8-nitro-2-[(1R)-3-oxo-2,10-diazatricyclo[6.3.1.02,7]dodeca-4,6-dien-10-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 163934929
N-methyl-N-(4-methylphenyl)-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]propanamide
CID 57387882

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The IUPAC name of 2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one (CID 146000917) is 2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The canonical SMILES for 2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one is CON=C1CN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)C1.
What is the InChIKey of 2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The InChIKey is XOLSMABVLLZCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O4S/c1-24-18-7-4-19(5-7)12-17-11(21)8-2-6(13(14,15)16)3-9(20(22)23)10(8)25-12/h2-3H,4-5H2,1H3.
What are the key properties of 2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one has a molecular weight of 374.30 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one is sourced from PubChem (CID 146000917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).