3-O-benzyl 5-O-ethyl 2,2-dimethyl-1,3-thiazolidine-3,5-dicarboxylate

C16H21NO4S — CID 10358838

IUPAC3-O-benzyl 5-O-ethyl 2,2-dimethyl-1,3-thiazolidine-3,5-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OCc2ccccc2)C(C)(C)S1
InChIInChI=1S/C16H21NO4S/c1-4-20-14(18)13-10-17(16(2,3)22-13)15(19)21-11-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3
InChIKeyIYDOMNTZXVYFAB-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.04
Rot. Bonds4

About 3-O-benzyl 5-O-ethyl 2,2-dimethyl-1,3-thiazolidine-3,5-dicarboxylate

3-O-benzyl 5-O-ethyl 2,2-dimethyl-1,3-thiazolidine-3,5-dicarboxylate (PubChem CID 10358838) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 3-O-benzyl 5-O-ethyl 2,2-dimethyl-1,3-thiazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 5-O-ethyl 2,2-dimethyl-1,3-thiazolidine-3,5-dicarboxylate
PubChem CID10358838
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name3-O-benzyl 5-O-ethyl 2,2-dimethyl-1,3-thiazolidine-3,5-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OCc2ccccc2)C(C)(C)S1
InChIInChI=1S/C16H21NO4S/c1-4-20-14(18)13-10-17(16(2,3)22-13)15(19)21-11-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3
InChIKeyIYDOMNTZXVYFAB-UHFFFAOYSA-N
XLogP3.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzyl 1-tert-butyl pyrrolidine-1,3-dicarboxylate
CID 12162212
benzyl 3-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 1556243
Benzyl 2-(1,3-dithian-2-ylidene)pyrrolidine-1-carboxylate
CID 11823417
Benzyl 3-(acetylsulfanyl)pyrrolidine-1-carboxylate
CID 50999231
1-Benzyl 3-ethyl 4-ethyl-2,5-dihydro-1H-pyrrole-1,3-dicarboxylate
CID 129030992
benzyl (2R,3S)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 54150757
1-Benzyl 3-ethyl 3-(fluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 54573355
1-O-benzyl 3-O-ethyl (3R,4R)-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 67127000
1-O-benzyl 3-O-ethyl 4-(fluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 67127001
benzyl (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 67628425
Benzyl 3-(acetoxymethyl)-3-fluoropyrrolidine-1-carboxylate
CID 117679203
Ethyl 3-[(3-ethoxy-3-oxopropyl)-phenylmethoxycarbonylamino]-4-fluorobutanoate
CID 135388569

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 5-O-ethyl 2,2-dimethyl-1,3-thiazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-benzyl 5-O-ethyl 2,2-dimethyl-1,3-thiazolidine-3,5-dicarboxylate (CID 10358838) is 3-O-benzyl 5-O-ethyl 2,2-dimethyl-1,3-thiazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 5-O-ethyl 2,2-dimethyl-1,3-thiazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-benzyl 5-O-ethyl 2,2-dimethyl-1,3-thiazolidine-3,5-dicarboxylate is CCOC(=O)C1CN(C(=O)OCc2ccccc2)C(C)(C)S1.
What is the InChIKey of 3-O-benzyl 5-O-ethyl 2,2-dimethyl-1,3-thiazolidine-3,5-dicarboxylate?
The InChIKey is IYDOMNTZXVYFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-4-20-14(18)13-10-17(16(2,3)22-13)15(19)21-11-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3.
What are the key properties of 3-O-benzyl 5-O-ethyl 2,2-dimethyl-1,3-thiazolidine-3,5-dicarboxylate?
3-O-benzyl 5-O-ethyl 2,2-dimethyl-1,3-thiazolidine-3,5-dicarboxylate has a molecular weight of 323.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 5-O-ethyl 2,2-dimethyl-1,3-thiazolidine-3,5-dicarboxylate is sourced from PubChem (CID 10358838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).