ethyl (4S)-2-tert-butyl-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate

C13H19NO3S — CID 122189890

IUPACethyl (4S)-2-tert-butyl-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate
SMILESC#CC(=O)N1C(C(C)(C)C)SC[C@@H]1C(=O)OCC
InChIInChI=1S/C13H19NO3S/c1-6-10(15)14-9(11(16)17-7-2)8-18-12(14)13(3,4)5/h1,9,12H,7-8H2,2-5H3/t9-,12?/m1/s1
InChIKeyBNQOHGCFRQLTNR-PKEIRNPWSA-N
MW269.37 g/mol
LogP1.50
Rot. Bonds2

About ethyl (4S)-2-tert-butyl-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate

ethyl (4S)-2-tert-butyl-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate (PubChem CID 122189890) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl (4S)-2-tert-butyl-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-tert-butyl-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate
PubChem CID122189890
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nameethyl (4S)-2-tert-butyl-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate
SMILESC#CC(=O)N1C(C(C)(C)C)SC[C@@H]1C(=O)OCC
InChIInChI=1S/C13H19NO3S/c1-6-10(15)14-9(11(16)17-7-2)8-18-12(14)13(3,4)5/h1,9,12H,7-8H2,2-5H3/t9-,12?/m1/s1
InChIKeyBNQOHGCFRQLTNR-PKEIRNPWSA-N
XLogP1.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-tert-butyl-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl (4S)-2-tert-butyl-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate (CID 122189890) is ethyl (4S)-2-tert-butyl-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl (4S)-2-tert-butyl-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl (4S)-2-tert-butyl-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate is C#CC(=O)N1C(C(C)(C)C)SC[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (4S)-2-tert-butyl-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is BNQOHGCFRQLTNR-PKEIRNPWSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-6-10(15)14-9(11(16)17-7-2)8-18-12(14)13(3,4)5/h1,9,12H,7-8H2,2-5H3/t9-,12?/m1/s1.
What are the key properties of ethyl (4S)-2-tert-butyl-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate?
ethyl (4S)-2-tert-butyl-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-tert-butyl-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 122189890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).