ethyl 2-(2,3-ditert-butyl-4-oxo-1,3-thiazolidin-5-yl)acetate

C15H27NO3S — CID 130399731

IUPACethyl 2-(2,3-ditert-butyl-4-oxo-1,3-thiazolidin-5-yl)acetate
SMILESCCOC(=O)CC1SC(C(C)(C)C)N(C(C)(C)C)C1=O
InChIInChI=1S/C15H27NO3S/c1-8-19-11(17)9-10-12(18)16(15(5,6)7)13(20-10)14(2,3)4/h10,13H,8-9H2,1-7H3
InChIKeyGFTPQQLRCMEHNJ-UHFFFAOYSA-N
MW301.45 g/mol
LogP3.05
Rot. Bonds3

About ethyl 2-(2,3-ditert-butyl-4-oxo-1,3-thiazolidin-5-yl)acetate

ethyl 2-(2,3-ditert-butyl-4-oxo-1,3-thiazolidin-5-yl)acetate (PubChem CID 130399731) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is ethyl 2-(2,3-ditert-butyl-4-oxo-1,3-thiazolidin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,3-ditert-butyl-4-oxo-1,3-thiazolidin-5-yl)acetate
PubChem CID130399731
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Nameethyl 2-(2,3-ditert-butyl-4-oxo-1,3-thiazolidin-5-yl)acetate
SMILESCCOC(=O)CC1SC(C(C)(C)C)N(C(C)(C)C)C1=O
InChIInChI=1S/C15H27NO3S/c1-8-19-11(17)9-10-12(18)16(15(5,6)7)13(20-10)14(2,3)4/h10,13H,8-9H2,1-7H3
InChIKeyGFTPQQLRCMEHNJ-UHFFFAOYSA-N
XLogP3.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-ditert-butyl-4-oxo-1,3-thiazolidin-5-yl)acetate?
The IUPAC name of ethyl 2-(2,3-ditert-butyl-4-oxo-1,3-thiazolidin-5-yl)acetate (CID 130399731) is ethyl 2-(2,3-ditert-butyl-4-oxo-1,3-thiazolidin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(2,3-ditert-butyl-4-oxo-1,3-thiazolidin-5-yl)acetate?
The canonical SMILES for ethyl 2-(2,3-ditert-butyl-4-oxo-1,3-thiazolidin-5-yl)acetate is CCOC(=O)CC1SC(C(C)(C)C)N(C(C)(C)C)C1=O.
What is the InChIKey of ethyl 2-(2,3-ditert-butyl-4-oxo-1,3-thiazolidin-5-yl)acetate?
The InChIKey is GFTPQQLRCMEHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-8-19-11(17)9-10-12(18)16(15(5,6)7)13(20-10)14(2,3)4/h10,13H,8-9H2,1-7H3.
What are the key properties of ethyl 2-(2,3-ditert-butyl-4-oxo-1,3-thiazolidin-5-yl)acetate?
ethyl 2-(2,3-ditert-butyl-4-oxo-1,3-thiazolidin-5-yl)acetate has a molecular weight of 301.45 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-ditert-butyl-4-oxo-1,3-thiazolidin-5-yl)acetate is sourced from PubChem (CID 130399731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).