ethyl 2-methyl-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-1,3-thiazolidine-4-carboxylate

C13H23NO2S3 — CID 3074293

IUPACethyl 2-methyl-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(C)(CCC2(C)SCCS2)N1
InChIInChI=1S/C13H23NO2S3/c1-4-16-11(15)10-9-19-12(2,14-10)5-6-13(3)17-7-8-18-13/h10,14H,4-9H2,1-3H3
InChIKeyGJZRHIIPCWNHGY-UHFFFAOYSA-N
MW321.53 g/mol
LogP2.95
Rot. Bonds5

About ethyl 2-methyl-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-1,3-thiazolidine-4-carboxylate

ethyl 2-methyl-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 3074293) has the molecular formula C13H23NO2S3 and a molecular weight of 321.53 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-1,3-thiazolidine-4-carboxylate
PubChem CID3074293
Molecular FormulaC13H23NO2S3
Molecular Weight321.53 g/mol
Exact Mass321.09
IUPAC Nameethyl 2-methyl-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(C)(CCC2(C)SCCS2)N1
InChIInChI=1S/C13H23NO2S3/c1-4-16-11(15)10-9-19-12(2,14-10)5-6-13(3)17-7-8-18-13/h10,14H,4-9H2,1-3H3
InChIKeyGJZRHIIPCWNHGY-UHFFFAOYSA-N
XLogP2.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 11651510
(3R)-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid methyl ester
CID 69694910
Methyl 2-butyl-1,3-thiazolidine-4-carboxylate
CID 15497759
[(4S)-2,2-dimethyl-1,3-thiazolidine-4-carbonyl] (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 134832538
Ethyl 1-thia-4-azaspiro[4.4]nonane-3-carboxylate
CID 321342
3-(Ethoxycarbonyl)-1-thia-4-azoniaspiro[4.5]decane chloride
CID 16413138
Ethyl1-thia-4-azaspiro[4.5]decane-3-carboxylatehydrochloride
CID 24197756
propan-2-yl (4R)-2,2-diethyl-1,3-thiazolidine-4-carboxylate
CID 11390619
ethyl (3R)-1-thia-4-azaspiro[4.4]nonane-3-carboxylate
CID 13463543
Ethyl 2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 14929805
ethyl (3R)-1-thia-4-azaspiro[4.5]decane-3-carboxylate
CID 28886407
methyl (4R)-2,2-diethyl-1,3-thiazolidine-4-carboxylate
CID 97184090

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl 2-methyl-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-1,3-thiazolidine-4-carboxylate (CID 3074293) is ethyl 2-methyl-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl 2-methyl-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl 2-methyl-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-1,3-thiazolidine-4-carboxylate is CCOC(=O)C1CSC(C)(CCC2(C)SCCS2)N1.
What is the InChIKey of ethyl 2-methyl-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is GJZRHIIPCWNHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S3/c1-4-16-11(15)10-9-19-12(2,14-10)5-6-13(3)17-7-8-18-13/h10,14H,4-9H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-1,3-thiazolidine-4-carboxylate?
ethyl 2-methyl-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 321.53 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 3074293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).