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

C20H19Cl2NO6S — CID 2830199

IUPACdimethyl 3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
SMILESCOC(=O)C1C(c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)C(C(=O)OC)S1(=O)=O
InChIInChI=1S/C20H19Cl2NO6S/c1-28-19(24)17-15(11-3-7-13(21)8-4-11)23-16(12-5-9-14(22)10-6-12)18(20(25)29-2)30(17,26)27/h3-10,15-18,23H,1-2H3
InChIKeyDGCPWCDNTJYODP-UHFFFAOYSA-N
MW472.35 g/mol
LogP2.88
Rot. Bonds4

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

dimethyl 3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate (PubChem CID 2830199) has the molecular formula C20H19Cl2NO6S and a molecular weight of 472.35 g/mol. Its IUPAC name is dimethyl 3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
PubChem CID2830199
Molecular FormulaC20H19Cl2NO6S
Molecular Weight472.35 g/mol
Exact Mass471.03
IUPAC Namedimethyl 3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
SMILESCOC(=O)C1C(c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)C(C(=O)OC)S1(=O)=O
InChIInChI=1S/C20H19Cl2NO6S/c1-28-19(24)17-15(11-3-7-13(21)8-4-11)23-16(12-5-9-14(22)10-6-12)18(20(25)29-2)30(17,26)27/h3-10,15-18,23H,1-2H3
InChIKeyDGCPWCDNTJYODP-UHFFFAOYSA-N
XLogP2.88
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
The IUPAC name of dimethyl 3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate (CID 2830199) is dimethyl 3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
The canonical SMILES for dimethyl 3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate is COC(=O)C1C(c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)C(C(=O)OC)S1(=O)=O.
What is the InChIKey of dimethyl 3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
The InChIKey is DGCPWCDNTJYODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO6S/c1-28-19(24)17-15(11-3-7-13(21)8-4-11)23-16(12-5-9-14(22)10-6-12)18(20(25)29-2)30(17,26)27/h3-10,15-18,23H,1-2H3.
What are the key properties of dimethyl 3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate?
dimethyl 3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate has a molecular weight of 472.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate is sourced from PubChem (CID 2830199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).