diethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate

C22H25NO6S — CID 127037653

IUPACdiethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate
SMILESCCOC(=O)C1C(c2ccccc2)NC(c2ccccc2)C(C(=O)OCC)S1(=O)=O
InChIInChI=1S/C22H25NO6S/c1-3-28-21(24)19-17(15-11-7-5-8-12-15)23-18(16-13-9-6-10-14-16)20(30(19,26)27)22(25)29-4-2/h5-14,17-20,23H,3-4H2,1-2H3
InChIKeyNMGNOOFYGRPFQH-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.35
Rot. Bonds6

About diethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate

diethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate (PubChem CID 127037653) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is diethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate
PubChem CID127037653
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Namediethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate
SMILESCCOC(=O)C1C(c2ccccc2)NC(c2ccccc2)C(C(=O)OCC)S1(=O)=O
InChIInChI=1S/C22H25NO6S/c1-3-28-21(24)19-17(15-11-7-5-8-12-15)23-18(16-13-9-6-10-14-16)20(30(19,26)27)22(25)29-4-2/h5-14,17-20,23H,3-4H2,1-2H3
InChIKeyNMGNOOFYGRPFQH-UHFFFAOYSA-N
XLogP2.35
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate?
The IUPAC name of diethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate (CID 127037653) is diethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate.
What is the SMILES notation for diethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate?
The canonical SMILES for diethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate is CCOC(=O)C1C(c2ccccc2)NC(c2ccccc2)C(C(=O)OCC)S1(=O)=O.
What is the InChIKey of diethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate?
The InChIKey is NMGNOOFYGRPFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-3-28-21(24)19-17(15-11-7-5-8-12-15)23-18(16-13-9-6-10-14-16)20(30(19,26)27)22(25)29-4-2/h5-14,17-20,23H,3-4H2,1-2H3.
What are the key properties of diethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate?
diethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate has a molecular weight of 431.51 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate is sourced from PubChem (CID 127037653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).