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

C22H23Cl2NO6S — CID 127040754

IUPACdiethyl 3,5-bis(3-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
SMILESCCOC(=O)C1C(c2cccc(Cl)c2)NC(c2cccc(Cl)c2)C(C(=O)OCC)S1(=O)=O
InChIInChI=1S/C22H23Cl2NO6S/c1-3-30-21(26)19-17(13-7-5-9-15(23)11-13)25-18(14-8-6-10-16(24)12-14)20(32(19,28)29)22(27)31-4-2/h5-12,17-20,25H,3-4H2,1-2H3
InChIKeyBBLKGQAGXGYEQT-UHFFFAOYSA-N
MW500.40 g/mol
LogP3.66
Rot. Bonds6

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

diethyl 3,5-bis(3-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate (PubChem CID 127040754) has the molecular formula C22H23Cl2NO6S and a molecular weight of 500.40 g/mol. Its IUPAC name is diethyl 3,5-bis(3-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,5-bis(3-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
PubChem CID127040754
Molecular FormulaC22H23Cl2NO6S
Molecular Weight500.40 g/mol
Exact Mass499.06
IUPAC Namediethyl 3,5-bis(3-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
SMILESCCOC(=O)C1C(c2cccc(Cl)c2)NC(c2cccc(Cl)c2)C(C(=O)OCC)S1(=O)=O
InChIInChI=1S/C22H23Cl2NO6S/c1-3-30-21(26)19-17(13-7-5-9-15(23)11-13)25-18(14-8-6-10-16(24)12-14)20(32(19,28)29)22(27)31-4-2/h5-12,17-20,25H,3-4H2,1-2H3
InChIKeyBBLKGQAGXGYEQT-UHFFFAOYSA-N
XLogP3.66
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Dimethyl 3,5-bis(4-chlorophenyl)thiomorpholine-2,6-dicarboxylate 1,1-dioxide
CID 2830199
Ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
CID 14923409
Ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
CID 14923410
Ethyl 6-(4-chlorobenzoyl)-3,5-bis(3-fluorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
CID 45482787
Ethyl 6-(4-chlorobenzoyl)-3,5-bis(2,4-dichlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
CID 45482798
Ethyl 6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-4-methyl-1,1-dioxo-1,4-thiazinane-2-carboxylate
CID 45482855
Dimethyl 3,5-diphenylthiomorpholine-2,6-dicarboxylate 1,1-dioxide
CID 2802399
Ethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate
CID 14923396
Diethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate
CID 127037653
Diethyl 3,5-bis(2-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
CID 127037654
Diethyl 3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
CID 127040755
Diethyl 3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
CID 127040758

Frequently Asked Questions

What is the IUPAC name of diethyl 3,5-bis(3-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
The IUPAC name of diethyl 3,5-bis(3-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate (CID 127040754) is diethyl 3,5-bis(3-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate.
What is the SMILES notation for diethyl 3,5-bis(3-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
The canonical SMILES for diethyl 3,5-bis(3-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate is CCOC(=O)C1C(c2cccc(Cl)c2)NC(c2cccc(Cl)c2)C(C(=O)OCC)S1(=O)=O.
What is the InChIKey of diethyl 3,5-bis(3-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
The InChIKey is BBLKGQAGXGYEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO6S/c1-3-30-21(26)19-17(13-7-5-9-15(23)11-13)25-18(14-8-6-10-16(24)12-14)20(32(19,28)29)22(27)31-4-2/h5-12,17-20,25H,3-4H2,1-2H3.
What are the key properties of diethyl 3,5-bis(3-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
diethyl 3,5-bis(3-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate has a molecular weight of 500.40 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,5-bis(3-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate is sourced from PubChem (CID 127040754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).