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

C19H13F3N4O4S — CID 163934929

IUPAC8-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
SMILESO=c1nc(N2CC3C[C@H](C2)n2c3cccc2=O)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
InChIInChI=1S/C19H13F3N4O4S/c20-19(21,22)10-5-12-16(14(6-10)26(29)30)31-18(23-17(12)28)24-7-9-4-11(8-24)25-13(9)2-1-3-15(25)27/h1-3,5-6,9,11H,4,7-8H2/t9?,11-/m1/s1
InChIKeyRLWURTJROGUKFR-HCCKASOXSA-N
MW450.40 g/mol
LogP3.29
Rot. Bonds2

About 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

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 (PubChem CID 163934929) has the molecular formula C19H13F3N4O4S and a molecular weight of 450.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID163934929
Molecular FormulaC19H13F3N4O4S
Molecular Weight450.40 g/mol
Exact Mass450.06
IUPAC Name8-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
SMILESO=c1nc(N2CC3C[C@H](C2)n2c3cccc2=O)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
InChIInChI=1S/C19H13F3N4O4S/c20-19(21,22)10-5-12-16(14(6-10)26(29)30)31-18(23-17(12)28)24-7-9-4-11(8-24)25-13(9)2-1-3-15(25)27/h1-3,5-6,9,11H,4,7-8H2/t9?,11-/m1/s1
InChIKeyRLWURTJROGUKFR-HCCKASOXSA-N
XLogP3.29
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 72700154
2-(4-benzylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 42646187
2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 146000917
2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride
CID 134262692
2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 164618618
2-[4-(2-methoxybenzoyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 118726621
2-(4-heptylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 169441351
2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride
CID 122552403
2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 122552418
2-[4-[(2E)-2-ethoxyiminopropyl]piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 155512226
N-methyl-N-(4-methylphenyl)-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]propanamide
CID 57387882
6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one
CID 72700337

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1nc(N2CC3C[C@H](C2)n2c3cccc2=O)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12.
What is the InChIKey of 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?
The InChIKey is RLWURTJROGUKFR-HCCKASOXSA-N. The full InChI is InChI=1S/C19H13F3N4O4S/c20-19(21,22)10-5-12-16(14(6-10)26(29)30)31-18(23-17(12)28)24-7-9-4-11(8-24)25-13(9)2-1-3-15(25)27/h1-3,5-6,9,11H,4,7-8H2/t9?,11-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 450.40 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163934929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).