ethenyl 2-[[(1S,2S)-2-bicyclo[2.2.1]heptanyl]imino]-4-oxo-1,3-thiazolidine-5-carboxylate

C13H16N2O3S — CID 143468153

IUPACethenyl 2-[[(1S,2S)-2-bicyclo[2.2.1]heptanyl]imino]-4-oxo-1,3-thiazolidine-5-carboxylate
SMILESC=COC(=O)C1S/C(=N/[C@H]2CC3CC[C@H]2C3)NC1=O
InChIInChI=1S/C13H16N2O3S/c1-2-18-12(17)10-11(16)15-13(19-10)14-9-6-7-3-4-8(9)5-7/h2,7-10H,1,3-6H2,(H,14,15,16)/t7?,8-,9-,10?/m0/s1
InChIKeyDGCASFNRHITHFZ-ZNHWEVIXSA-N
MW280.35 g/mol
LogP1.45
Rot. Bonds3

About ethenyl 2-[[(1S,2S)-2-bicyclo[2.2.1]heptanyl]imino]-4-oxo-1,3-thiazolidine-5-carboxylate

ethenyl 2-[[(1S,2S)-2-bicyclo[2.2.1]heptanyl]imino]-4-oxo-1,3-thiazolidine-5-carboxylate (PubChem CID 143468153) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethenyl 2-[[(1S,2S)-2-bicyclo[2.2.1]heptanyl]imino]-4-oxo-1,3-thiazolidine-5-carboxylate.

Molecular Properties

Compound Nameethenyl 2-[[(1S,2S)-2-bicyclo[2.2.1]heptanyl]imino]-4-oxo-1,3-thiazolidine-5-carboxylate
PubChem CID143468153
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Nameethenyl 2-[[(1S,2S)-2-bicyclo[2.2.1]heptanyl]imino]-4-oxo-1,3-thiazolidine-5-carboxylate
SMILESC=COC(=O)C1S/C(=N/[C@H]2CC3CC[C@H]2C3)NC1=O
InChIInChI=1S/C13H16N2O3S/c1-2-18-12(17)10-11(16)15-13(19-10)14-9-6-7-3-4-8(9)5-7/h2,7-10H,1,3-6H2,(H,14,15,16)/t7?,8-,9-,10?/m0/s1
InChIKeyDGCASFNRHITHFZ-ZNHWEVIXSA-N
XLogP1.45
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 2-[[(1S,2S)-2-bicyclo[2.2.1]heptanyl]imino]-4-oxo-1,3-thiazolidine-5-carboxylate?
The IUPAC name of ethenyl 2-[[(1S,2S)-2-bicyclo[2.2.1]heptanyl]imino]-4-oxo-1,3-thiazolidine-5-carboxylate (CID 143468153) is ethenyl 2-[[(1S,2S)-2-bicyclo[2.2.1]heptanyl]imino]-4-oxo-1,3-thiazolidine-5-carboxylate.
What is the SMILES notation for ethenyl 2-[[(1S,2S)-2-bicyclo[2.2.1]heptanyl]imino]-4-oxo-1,3-thiazolidine-5-carboxylate?
The canonical SMILES for ethenyl 2-[[(1S,2S)-2-bicyclo[2.2.1]heptanyl]imino]-4-oxo-1,3-thiazolidine-5-carboxylate is C=COC(=O)C1S/C(=N/[C@H]2CC3CC[C@H]2C3)NC1=O.
What is the InChIKey of ethenyl 2-[[(1S,2S)-2-bicyclo[2.2.1]heptanyl]imino]-4-oxo-1,3-thiazolidine-5-carboxylate?
The InChIKey is DGCASFNRHITHFZ-ZNHWEVIXSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-2-18-12(17)10-11(16)15-13(19-10)14-9-6-7-3-4-8(9)5-7/h2,7-10H,1,3-6H2,(H,14,15,16)/t7?,8-,9-,10?/m0/s1.
What are the key properties of ethenyl 2-[[(1S,2S)-2-bicyclo[2.2.1]heptanyl]imino]-4-oxo-1,3-thiazolidine-5-carboxylate?
ethenyl 2-[[(1S,2S)-2-bicyclo[2.2.1]heptanyl]imino]-4-oxo-1,3-thiazolidine-5-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-[[(1S,2S)-2-bicyclo[2.2.1]heptanyl]imino]-4-oxo-1,3-thiazolidine-5-carboxylate is sourced from PubChem (CID 143468153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).