ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate

C33H28Cl3NO5S — CID 45482826

IUPACethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(Cl)cc2)N(Cc2ccccc2)C(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C33H28Cl3NO5S/c1-2-42-33(39)32-29(23-10-16-26(35)17-11-23)37(20-21-6-4-3-5-7-21)28(22-8-14-25(34)15-9-22)31(43(32,40)41)30(38)24-12-18-27(36)19-13-24/h3-19,28-29,31-32H,2,20H2,1H3
InChIKeyWQCTZRHHJQTYQV-UHFFFAOYSA-N
MW657.02 g/mol
LogP7.54
Rot. Bonds8

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

ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate (PubChem CID 45482826) has the molecular formula C33H28Cl3NO5S and a molecular weight of 657.02 g/mol. Its IUPAC name is ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
PubChem CID45482826
Molecular FormulaC33H28Cl3NO5S
Molecular Weight657.02 g/mol
Exact Mass655.08
IUPAC Nameethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(Cl)cc2)N(Cc2ccccc2)C(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C33H28Cl3NO5S/c1-2-42-33(39)32-29(23-10-16-26(35)17-11-23)37(20-21-6-4-3-5-7-21)28(22-8-14-25(34)15-9-22)31(43(32,40)41)30(38)24-12-18-27(36)19-13-24/h3-19,28-29,31-32H,2,20H2,1H3
InChIKeyWQCTZRHHJQTYQV-UHFFFAOYSA-N
XLogP7.54
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.02
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
ethyl 6-(4-chlorobenzoyl)-1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2-carboxylate
CID 14923396
ethyl 1-benzyl-2-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 102275849
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
ethyl 6-(4-chlorobenzoyl)-3,5-bis[4-(dimethylamino)phenyl]-1,1-dioxo-1,4-thiazinane-2-carboxylate
CID 45482848
ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
CID 11739857
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate
CID 11808800
(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 139695326
ethyl (4S,5S)-1-benzyl-2-methyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 70999194

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The IUPAC name of ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate (CID 45482826) is ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The canonical SMILES for ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate is CCOC(=O)C1C(c2ccc(Cl)cc2)N(Cc2ccccc2)C(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O.
What is the InChIKey of ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
The InChIKey is WQCTZRHHJQTYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl3NO5S/c1-2-42-33(39)32-29(23-10-16-26(35)17-11-23)37(20-21-6-4-3-5-7-21)28(22-8-14-25(34)15-9-22)31(43(32,40)41)30(38)24-12-18-27(36)19-13-24/h3-19,28-29,31-32H,2,20H2,1H3.
What are the key properties of ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate?
ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate has a molecular weight of 657.02 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate is sourced from PubChem (CID 45482826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).