diethyl 3,5-bis(3-nitrophenyl)-4-nitroso-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate

C22H22N4O11S — CID 66561422

IUPACdiethyl 3,5-bis(3-nitrophenyl)-4-nitroso-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
SMILESCCOC(=O)C1C(c2cccc([N+](=O)[O-])c2)N(N=O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)S1(=O)=O
InChIInChI=1S/C22H22N4O11S/c1-3-36-21(27)19-17(13-7-5-9-15(11-13)25(30)31)24(23-29)18(14-8-6-10-16(12-14)26(32)33)20(38(19,34)35)22(28)37-4-2/h5-12,17-20H,3-4H2,1-2H3
InChIKeyNFGTVDCJMGGHGA-UHFFFAOYSA-N
MW550.50 g/mol
LogP2.56
Rot. Bonds9

About diethyl 3,5-bis(3-nitrophenyl)-4-nitroso-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate

diethyl 3,5-bis(3-nitrophenyl)-4-nitroso-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate (PubChem CID 66561422) has the molecular formula C22H22N4O11S and a molecular weight of 550.50 g/mol. Its IUPAC name is diethyl 3,5-bis(3-nitrophenyl)-4-nitroso-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,5-bis(3-nitrophenyl)-4-nitroso-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
PubChem CID66561422
Molecular FormulaC22H22N4O11S
Molecular Weight550.50 g/mol
Exact Mass550.10
IUPAC Namediethyl 3,5-bis(3-nitrophenyl)-4-nitroso-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
SMILESCCOC(=O)C1C(c2cccc([N+](=O)[O-])c2)N(N=O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)S1(=O)=O
InChIInChI=1S/C22H22N4O11S/c1-3-36-21(27)19-17(13-7-5-9-15(11-13)25(30)31)24(23-29)18(14-8-6-10-16(12-14)26(32)33)20(38(19,34)35)22(28)37-4-2/h5-12,17-20H,3-4H2,1-2H3
InChIKeyNFGTVDCJMGGHGA-UHFFFAOYSA-N
XLogP2.56
TPSA205.69 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.50
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 diethyl 3,5-bis(3-nitrophenyl)-4-nitroso-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
The IUPAC name of diethyl 3,5-bis(3-nitrophenyl)-4-nitroso-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate (CID 66561422) is diethyl 3,5-bis(3-nitrophenyl)-4-nitroso-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate.
What is the SMILES notation for diethyl 3,5-bis(3-nitrophenyl)-4-nitroso-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
The canonical SMILES for diethyl 3,5-bis(3-nitrophenyl)-4-nitroso-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate is CCOC(=O)C1C(c2cccc([N+](=O)[O-])c2)N(N=O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)S1(=O)=O.
What is the InChIKey of diethyl 3,5-bis(3-nitrophenyl)-4-nitroso-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
The InChIKey is NFGTVDCJMGGHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O11S/c1-3-36-21(27)19-17(13-7-5-9-15(11-13)25(30)31)24(23-29)18(14-8-6-10-16(12-14)26(32)33)20(38(19,34)35)22(28)37-4-2/h5-12,17-20H,3-4H2,1-2H3.
What are the key properties of diethyl 3,5-bis(3-nitrophenyl)-4-nitroso-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
diethyl 3,5-bis(3-nitrophenyl)-4-nitroso-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate has a molecular weight of 550.50 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,5-bis(3-nitrophenyl)-4-nitroso-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate is sourced from PubChem (CID 66561422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).