ethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate

C26H24ClNO5S — CID 14923396

IUPACethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)NC(c2ccccc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C26H24ClNO5S/c1-2-33-26(30)25-22(18-11-7-4-8-12-18)28-21(17-9-5-3-6-10-17)24(34(25,31)32)23(29)19-13-15-20(27)16-14-19/h3-16,21-22,24-25,28H,2H2,1H3
InChIKeyGDEOGPMQIZOKBN-UHFFFAOYSA-N
MW498.00 g/mol
LogP4.32
Rot. Bonds6

About ethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate

ethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate (PubChem CID 14923396) has the molecular formula C26H24ClNO5S and a molecular weight of 498.00 g/mol. Its IUPAC name is ethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate
PubChem CID14923396
Molecular FormulaC26H24ClNO5S
Molecular Weight498.00 g/mol
Exact Mass497.11
IUPAC Nameethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)NC(c2ccccc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C26H24ClNO5S/c1-2-33-26(30)25-22(18-11-7-4-8-12-18)28-21(17-9-5-3-6-10-17)24(34(25,31)32)23(29)19-13-15-20(27)16-14-19/h3-16,21-22,24-25,28H,2H2,1H3
InChIKeyGDEOGPMQIZOKBN-UHFFFAOYSA-N
XLogP4.32
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate with MolForge

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Related Compounds

ethyl 6-(4-chlorobenzoyl)-3,5-bis[4-(dimethylamino)phenyl]-1,1-dioxo-1,4-thiazinane-2-carboxylate
CID 45482848
ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
CID 45482826
ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
CID 45482829
ethyl 6-(4-chlorobenzoyl)-4-methyl-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
CID 45482839
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
ethyl (1R,3S,4R,7aR)-4-(4-chlorophenyl)-1-phenyl-2,3,4,7a-tetrahydro-1H-cyclopenta[c]pyridine-3-carboxylate
CID 101250590
ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
CID 11739857
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
ethyl (2R,4R,6R,7S)-4-(4-chlorobenzoyl)-7-(4-chlorophenyl)-2-(4-methylphenyl)-5,5-dioxo-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-6-carboxylate
CID 44633835
ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate
CID 11808800
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
ethyl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 96575888

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate?
The IUPAC name of ethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate (CID 14923396) is ethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate is CCOC(=O)C1C(c2ccccc2)NC(c2ccccc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O.
What is the InChIKey of ethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate?
The InChIKey is GDEOGPMQIZOKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO5S/c1-2-33-26(30)25-22(18-11-7-4-8-12-18)28-21(17-9-5-3-6-10-17)24(34(25,31)32)23(29)19-13-15-20(27)16-14-19/h3-16,21-22,24-25,28H,2H2,1H3.
What are the key properties of ethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate?
ethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate has a molecular weight of 498.00 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate is sourced from PubChem (CID 14923396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).