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

C24H29NO6S — CID 127040758

IUPACdiethyl 3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
SMILESCCOC(=O)C1C(c2ccc(C)cc2)NC(c2ccc(C)cc2)C(C(=O)OCC)S1(=O)=O
InChIInChI=1S/C24H29NO6S/c1-5-30-23(26)21-19(17-11-7-15(3)8-12-17)25-20(18-13-9-16(4)10-14-18)22(32(21,28)29)24(27)31-6-2/h7-14,19-22,25H,5-6H2,1-4H3
InChIKeyNPPSMQZMRALFCW-UHFFFAOYSA-N
MW459.56 g/mol
LogP2.97
Rot. Bonds6

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

diethyl 3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate (PubChem CID 127040758) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is diethyl 3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
PubChem CID127040758
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Namediethyl 3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
SMILESCCOC(=O)C1C(c2ccc(C)cc2)NC(c2ccc(C)cc2)C(C(=O)OCC)S1(=O)=O
InChIInChI=1S/C24H29NO6S/c1-5-30-23(26)21-19(17-11-7-15(3)8-12-17)25-20(18-13-9-16(4)10-14-18)22(32(21,28)29)24(27)31-6-2/h7-14,19-22,25H,5-6H2,1-4H3
InChIKeyNPPSMQZMRALFCW-UHFFFAOYSA-N
XLogP2.97
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
The IUPAC name of diethyl 3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate (CID 127040758) is diethyl 3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate.
What is the SMILES notation for diethyl 3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
The canonical SMILES for diethyl 3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate is CCOC(=O)C1C(c2ccc(C)cc2)NC(c2ccc(C)cc2)C(C(=O)OCC)S1(=O)=O.
What is the InChIKey of diethyl 3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
The InChIKey is NPPSMQZMRALFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-5-30-23(26)21-19(17-11-7-15(3)8-12-17)25-20(18-13-9-16(4)10-14-18)22(32(21,28)29)24(27)31-6-2/h7-14,19-22,25H,5-6H2,1-4H3.
What are the key properties of diethyl 3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
diethyl 3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate has a molecular weight of 459.56 g/mol, XLogP of 2.97, 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(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate is sourced from PubChem (CID 127040758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).