3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid

C10H15NO5S — CID 54760676

IUPAC3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCOC(=O)C1(C)SCC(C(=O)O)N1C(C)=O
InChIInChI=1S/C10H15NO5S/c1-4-16-9(15)10(3)11(6(2)12)7(5-17-10)8(13)14/h7H,4-5H2,1-3H3,(H,13,14)
InChIKeyLLPCTYVJIFDZPF-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.31
Rot. Bonds3

About 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 54760676) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID54760676
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCOC(=O)C1(C)SCC(C(=O)O)N1C(C)=O
InChIInChI=1S/C10H15NO5S/c1-4-16-9(15)10(3)11(6(2)12)7(5-17-10)8(13)14/h7H,4-5H2,1-3H3,(H,13,14)
InChIKeyLLPCTYVJIFDZPF-UHFFFAOYSA-N
XLogP0.31
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 54760676) is 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid is CCOC(=O)C1(C)SCC(C(=O)O)N1C(C)=O.
What is the InChIKey of 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LLPCTYVJIFDZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-4-16-9(15)10(3)11(6(2)12)7(5-17-10)8(13)14/h7H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 261.30 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-ethoxycarbonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 54760676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).