ethyl 1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxylate

C19H23ClN2O6S — CID 46306978

IUPACethyl 1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(Cl)c(N3C(=O)C(C)CS3(=O)=O)c2)C1
InChIInChI=1S/C19H23ClN2O6S/c1-3-28-19(25)14-5-4-8-21(10-14)18(24)13-6-7-15(20)16(9-13)22-17(23)12(2)11-29(22,26)27/h6-7,9,12,14H,3-5,8,10-11H2,1-2H3
InChIKeyCQZASZRMYAFKMV-UHFFFAOYSA-N
MW442.92 g/mol
LogP2.07
Rot. Bonds4

About ethyl 1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxylate

ethyl 1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxylate (PubChem CID 46306978) has the molecular formula C19H23ClN2O6S and a molecular weight of 442.92 g/mol. Its IUPAC name is ethyl 1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxylate
PubChem CID46306978
Molecular FormulaC19H23ClN2O6S
Molecular Weight442.92 g/mol
Exact Mass442.10
IUPAC Nameethyl 1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(Cl)c(N3C(=O)C(C)CS3(=O)=O)c2)C1
InChIInChI=1S/C19H23ClN2O6S/c1-3-28-19(25)14-5-4-8-21(10-14)18(24)13-6-7-15(20)16(9-13)22-17(23)12(2)11-29(22,26)27/h6-7,9,12,14H,3-5,8,10-11H2,1-2H3
InChIKeyCQZASZRMYAFKMV-UHFFFAOYSA-N
XLogP2.07
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate
CID 29206229
1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-4-carboxamide
CID 46306967
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
CID 42524067
ethyl 1-[4-chloro-3-(dimethylsulfamoyl)benzoyl]piperidine-3-carboxylate
CID 46418772
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl 1-(4-amino-3-hydroxybenzoyl)piperidine-3-carboxylate
CID 107074308
ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate
CID 52510977
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate
CID 98212442
ethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate
CID 55823990

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxylate (CID 46306978) is ethyl 1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(Cl)c(N3C(=O)C(C)CS3(=O)=O)c2)C1.
What is the InChIKey of ethyl 1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxylate?
The InChIKey is CQZASZRMYAFKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O6S/c1-3-28-19(25)14-5-4-8-21(10-14)18(24)13-6-7-15(20)16(9-13)22-17(23)12(2)11-29(22,26)27/h6-7,9,12,14H,3-5,8,10-11H2,1-2H3.
What are the key properties of ethyl 1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxylate?
ethyl 1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxylate has a molecular weight of 442.92 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 46306978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).