N-ethyl-3-nitro-N-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]benzamide

C18H11F3N4O6S — CID 72700336

IUPACN-ethyl-3-nitro-N-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]benzamide
SMILESCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
InChIInChI=1S/C18H11F3N4O6S/c1-2-23(16(27)9-4-3-5-11(6-9)24(28)29)17-22-15(26)12-7-10(18(19,20)21)8-13(25(30)31)14(12)32-17/h3-8H,2H2,1H3
InChIKeyZEYRVYBPKWBGIR-UHFFFAOYSA-N
MW468.37 g/mol
LogP4.16
Rot. Bonds5

About N-ethyl-3-nitro-N-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]benzamide

N-ethyl-3-nitro-N-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]benzamide (PubChem CID 72700336) has the molecular formula C18H11F3N4O6S and a molecular weight of 468.37 g/mol. Its IUPAC name is N-ethyl-3-nitro-N-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-nitro-N-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]benzamide
PubChem CID72700336
Molecular FormulaC18H11F3N4O6S
Molecular Weight468.37 g/mol
Exact Mass468.04
IUPAC NameN-ethyl-3-nitro-N-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]benzamide
SMILESCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
InChIInChI=1S/C18H11F3N4O6S/c1-2-23(16(27)9-4-3-5-11(6-9)24(28)29)17-22-15(26)12-7-10(18(19,20)21)8-13(25(30)31)14(12)32-17/h3-8H,2H2,1H3
InChIKeyZEYRVYBPKWBGIR-UHFFFAOYSA-N
XLogP4.16
TPSA136.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 54.16
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'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-nitro-N-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]benzamide?
The IUPAC name of N-ethyl-3-nitro-N-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]benzamide (CID 72700336) is N-ethyl-3-nitro-N-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]benzamide.
What is the SMILES notation for N-ethyl-3-nitro-N-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]benzamide?
The canonical SMILES for N-ethyl-3-nitro-N-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]benzamide is CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1.
What is the InChIKey of N-ethyl-3-nitro-N-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]benzamide?
The InChIKey is ZEYRVYBPKWBGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O6S/c1-2-23(16(27)9-4-3-5-11(6-9)24(28)29)17-22-15(26)12-7-10(18(19,20)21)8-13(25(30)31)14(12)32-17/h3-8H,2H2,1H3.
What are the key properties of N-ethyl-3-nitro-N-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]benzamide?
N-ethyl-3-nitro-N-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]benzamide has a molecular weight of 468.37 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-nitro-N-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]benzamide is sourced from PubChem (CID 72700336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).