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

C22H23N3O10S — CID 127040756

IUPACdiethyl 3,5-bis(4-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
SMILESCCOC(=O)C1C(c2ccc([N+](=O)[O-])cc2)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCC)S1(=O)=O
InChIInChI=1S/C22H23N3O10S/c1-3-34-21(26)19-17(13-5-9-15(10-6-13)24(28)29)23-18(14-7-11-16(12-8-14)25(30)31)20(36(19,32)33)22(27)35-4-2/h5-12,17-20,23H,3-4H2,1-2H3
InChIKeyHZAYHLYNUSSWKG-UHFFFAOYSA-N
MW521.50 g/mol
LogP2.17
Rot. Bonds8

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

diethyl 3,5-bis(4-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate (PubChem CID 127040756) has the molecular formula C22H23N3O10S and a molecular weight of 521.50 g/mol. Its IUPAC name is diethyl 3,5-bis(4-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,5-bis(4-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
PubChem CID127040756
Molecular FormulaC22H23N3O10S
Molecular Weight521.50 g/mol
Exact Mass521.11
IUPAC Namediethyl 3,5-bis(4-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
SMILESCCOC(=O)C1C(c2ccc([N+](=O)[O-])cc2)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCC)S1(=O)=O
InChIInChI=1S/C22H23N3O10S/c1-3-34-21(26)19-17(13-5-9-15(10-6-13)24(28)29)23-18(14-7-11-16(12-8-14)25(30)31)20(36(19,32)33)22(27)35-4-2/h5-12,17-20,23H,3-4H2,1-2H3
InChIKeyHZAYHLYNUSSWKG-UHFFFAOYSA-N
XLogP2.17
TPSA185.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 6-(4-chlorobenzoyl)-3,5-bis(4-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
CID 45482792
2-ethylsulfonylethyl 6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 44413346
Diethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate
CID 127037653
Ethyl 3-(benzylamino)-3-(3-nitrophenyl)propanoate
CID 16078849
Ethyl 3-(4-nitrophenyl)-3-(octylamino)propanoate
CID 16078850
2-Ethyl 6-methyl 3,5-bis(4-(hydroxy(oxido)amino)phenyl)-2,6-thiomorpholinedicarboxylate 1,1-dioxide
CID 373601
Diethyl 3,5-bis(3-nitrophenyl)-4-nitroso-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
CID 66561422
Diethyl 3,5-bis(4-nitrophenyl)-4-nitroso-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
CID 76308091
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)sulfonyl-5-phenylpentanoate
CID 44220635
Ethyl 2-[3-benzyl-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate
CID 162408086
Methyl 3-acetamido-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfonylpropanoate
CID 102572037
methyl (3R)-3-acetamido-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfonylpropanoate
CID 177565519

Frequently Asked Questions

What is the IUPAC name of diethyl 3,5-bis(4-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
The IUPAC name of diethyl 3,5-bis(4-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate (CID 127040756) is diethyl 3,5-bis(4-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate.
What is the SMILES notation for diethyl 3,5-bis(4-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
The canonical SMILES for diethyl 3,5-bis(4-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate is CCOC(=O)C1C(c2ccc([N+](=O)[O-])cc2)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCC)S1(=O)=O.
What is the InChIKey of diethyl 3,5-bis(4-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
The InChIKey is HZAYHLYNUSSWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O10S/c1-3-34-21(26)19-17(13-5-9-15(10-6-13)24(28)29)23-18(14-7-11-16(12-8-14)25(30)31)20(36(19,32)33)22(27)35-4-2/h5-12,17-20,23H,3-4H2,1-2H3.
What are the key properties of diethyl 3,5-bis(4-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
diethyl 3,5-bis(4-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate has a molecular weight of 521.50 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,5-bis(4-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate is sourced from PubChem (CID 127040756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).