[(1S)-1-cyanoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C11H14N2O3S — CID 7822860

IUPAC[(1S)-1-cyanoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@@H](C#N)OC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C11H14N2O3S/c1-7(5-12)16-10(15)8-6-17-11(2)4-3-9(14)13(8)11/h7-8H,3-4,6H2,1-2H3/t7-,8+,11-/m0/s1
InChIKeyRWZCDZMXMGABES-RNSXUZJQSA-N
MW254.31 g/mol
LogP0.90
Rot. Bonds2

About [(1S)-1-cyanoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

[(1S)-1-cyanoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 7822860) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID7822860
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name[(1S)-1-cyanoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@@H](C#N)OC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C11H14N2O3S/c1-7(5-12)16-10(15)8-6-17-11(2)4-3-9(14)13(8)11/h7-8H,3-4,6H2,1-2H3/t7-,8+,11-/m0/s1
InChIKeyRWZCDZMXMGABES-RNSXUZJQSA-N
XLogP0.90
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [(1S)-1-cyanoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 7822860) is [(1S)-1-cyanoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for [(1S)-1-cyanoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [(1S)-1-cyanoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is C[C@@H](C#N)OC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12.
What is the InChIKey of [(1S)-1-cyanoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is RWZCDZMXMGABES-RNSXUZJQSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-7(5-12)16-10(15)8-6-17-11(2)4-3-9(14)13(8)11/h7-8H,3-4,6H2,1-2H3/t7-,8+,11-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[(1S)-1-cyanoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 254.31 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 7822860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).