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

C20H21NO6S — CID 2802399

IUPACdimethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate
SMILESCOC(=O)C1C(c2ccccc2)NC(c2ccccc2)C(C(=O)OC)S1(=O)=O
InChIInChI=1S/C20H21NO6S/c1-26-19(22)17-15(13-9-5-3-6-10-13)21-16(14-11-7-4-8-12-14)18(20(23)27-2)28(17,24)25/h3-12,15-18,21H,1-2H3
InChIKeyHXZGSGMQZHHVEH-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.57
Rot. Bonds4

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

dimethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate (PubChem CID 2802399) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is dimethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate
PubChem CID2802399
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Namedimethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate
SMILESCOC(=O)C1C(c2ccccc2)NC(c2ccccc2)C(C(=O)OC)S1(=O)=O
InChIInChI=1S/C20H21NO6S/c1-26-19(22)17-15(13-9-5-3-6-10-13)21-16(14-11-7-4-8-12-14)18(20(23)27-2)28(17,24)25/h3-12,15-18,21H,1-2H3
InChIKeyHXZGSGMQZHHVEH-UHFFFAOYSA-N
XLogP1.57
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
dimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate
CID 101222066
ethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate
CID 14923396
dimethyl (4R,6R)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithiane-4,6-dicarboxylate
CID 988542
methyl (2S,3S,4R,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 102039180
(2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
CID 54511745
methyl 4-bromo-5-phenylpyrazolidine-3-carboxylate
CID 75117972
methyl 2-phenylpyrrolidine-3-carboxylate
CID 12955149
methyl 5-phenylpyrrolidine-2-carboxylate
CID 67257959
methyl (1S,3R,3aS,6aR)-6-oxo-1-phenyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 11414259
methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 917124
methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate
CID 44597701

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate?
The IUPAC name of dimethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate (CID 2802399) is dimethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate?
The canonical SMILES for dimethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate is COC(=O)C1C(c2ccccc2)NC(c2ccccc2)C(C(=O)OC)S1(=O)=O.
What is the InChIKey of dimethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate?
The InChIKey is HXZGSGMQZHHVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-26-19(22)17-15(13-9-5-3-6-10-13)21-16(14-11-7-4-8-12-14)18(20(23)27-2)28(17,24)25/h3-12,15-18,21H,1-2H3.
What are the key properties of dimethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate?
dimethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate has a molecular weight of 403.46 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate is sourced from PubChem (CID 2802399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).