2-[3-benzoyl-4-(diethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-nitrophenyl)ethanone

C27H25N3O6S — CID 1418939

IUPAC2-[3-benzoyl-4-(diethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-nitrophenyl)ethanone
SMILESCCN(CC)C1=C(C(=O)c2ccccc2)N(CC(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C27H25N3O6S/c1-3-28(4-2)25-22-12-8-9-13-24(22)37(35,36)29(26(25)27(32)20-10-6-5-7-11-20)18-23(31)19-14-16-21(17-15-19)30(33)34/h5-17H,3-4,18H2,1-2H3
InChIKeySGEBLYINOWRGPQ-UHFFFAOYSA-N
MW519.58 g/mol
LogP4.38
Rot. Bonds9

About 2-[3-benzoyl-4-(diethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-nitrophenyl)ethanone

2-[3-benzoyl-4-(diethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-nitrophenyl)ethanone (PubChem CID 1418939) has the molecular formula C27H25N3O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[3-benzoyl-4-(diethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[3-benzoyl-4-(diethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-nitrophenyl)ethanone
PubChem CID1418939
Molecular FormulaC27H25N3O6S
Molecular Weight519.58 g/mol
Exact Mass519.15
IUPAC Name2-[3-benzoyl-4-(diethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-nitrophenyl)ethanone
SMILESCCN(CC)C1=C(C(=O)c2ccccc2)N(CC(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C27H25N3O6S/c1-3-28(4-2)25-22-12-8-9-13-24(22)37(35,36)29(26(25)27(32)20-10-6-5-7-11-20)18-23(31)19-14-16-21(17-15-19)30(33)34/h5-17H,3-4,18H2,1-2H3
InChIKeySGEBLYINOWRGPQ-UHFFFAOYSA-N
XLogP4.38
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate
CID 54728117
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
N-benzyl-4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxamide
CID 54728120
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one
CID 1042998
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone
CID 174813783
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzoyl-4-(diethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[3-benzoyl-4-(diethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-nitrophenyl)ethanone (CID 1418939) is 2-[3-benzoyl-4-(diethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[3-benzoyl-4-(diethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[3-benzoyl-4-(diethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-nitrophenyl)ethanone is CCN(CC)C1=C(C(=O)c2ccccc2)N(CC(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[3-benzoyl-4-(diethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-nitrophenyl)ethanone?
The InChIKey is SGEBLYINOWRGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6S/c1-3-28(4-2)25-22-12-8-9-13-24(22)37(35,36)29(26(25)27(32)20-10-6-5-7-11-20)18-23(31)19-14-16-21(17-15-19)30(33)34/h5-17H,3-4,18H2,1-2H3.
What are the key properties of 2-[3-benzoyl-4-(diethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-nitrophenyl)ethanone?
2-[3-benzoyl-4-(diethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-nitrophenyl)ethanone has a molecular weight of 519.58 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzoyl-4-(diethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 1418939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).