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

C24H29NO8S — CID 127040757

IUPACdiethyl 3,5-bis(4-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
SMILESCCOC(=O)C1C(c2ccc(OC)cc2)NC(c2ccc(OC)cc2)C(C(=O)OCC)S1(=O)=O
InChIInChI=1S/C24H29NO8S/c1-5-32-23(26)21-19(15-7-11-17(30-3)12-8-15)25-20(16-9-13-18(31-4)14-10-16)22(34(21,28)29)24(27)33-6-2/h7-14,19-22,25H,5-6H2,1-4H3
InChIKeyCBKJBZXUNZOQSU-UHFFFAOYSA-N
MW491.56 g/mol
LogP2.37
Rot. Bonds8

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

diethyl 3,5-bis(4-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate (PubChem CID 127040757) has the molecular formula C24H29NO8S and a molecular weight of 491.56 g/mol. Its IUPAC name is diethyl 3,5-bis(4-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,5-bis(4-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
PubChem CID127040757
Molecular FormulaC24H29NO8S
Molecular Weight491.56 g/mol
Exact Mass491.16
IUPAC Namediethyl 3,5-bis(4-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
SMILESCCOC(=O)C1C(c2ccc(OC)cc2)NC(c2ccc(OC)cc2)C(C(=O)OCC)S1(=O)=O
InChIInChI=1S/C24H29NO8S/c1-5-32-23(26)21-19(15-7-11-17(30-3)12-8-15)25-20(16-9-13-18(31-4)14-10-16)22(34(21,28)29)24(27)33-6-2/h7-14,19-22,25H,5-6H2,1-4H3
InChIKeyCBKJBZXUNZOQSU-UHFFFAOYSA-N
XLogP2.37
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of diethyl 3,5-bis(4-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
The IUPAC name of diethyl 3,5-bis(4-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate (CID 127040757) is diethyl 3,5-bis(4-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate.
What is the SMILES notation for diethyl 3,5-bis(4-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
The canonical SMILES for diethyl 3,5-bis(4-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate is CCOC(=O)C1C(c2ccc(OC)cc2)NC(c2ccc(OC)cc2)C(C(=O)OCC)S1(=O)=O.
What is the InChIKey of diethyl 3,5-bis(4-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
The InChIKey is CBKJBZXUNZOQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO8S/c1-5-32-23(26)21-19(15-7-11-17(30-3)12-8-15)25-20(16-9-13-18(31-4)14-10-16)22(34(21,28)29)24(27)33-6-2/h7-14,19-22,25H,5-6H2,1-4H3.
What are the key properties of diethyl 3,5-bis(4-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
diethyl 3,5-bis(4-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate has a molecular weight of 491.56 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,5-bis(4-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate is sourced from PubChem (CID 127040757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).