(3R,6R,7aS)-6-ethyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile

C10H15N3OS — CID 58604478

IUPAC(3R,6R,7aS)-6-ethyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESCC[C@@]1(NC)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C10H15N3OS/c1-3-10(12-2)4-8-13(9(10)14)7(5-11)6-15-8/h7-8,12H,3-4,6H2,1-2H3/t7-,8+,10-/m1/s1
InChIKeyVIXMTDDHEUXNPS-KHQFGBGNSA-N
MW225.32 g/mol
LogP0.55
Rot. Bonds2

About (3R,6R,7aS)-6-ethyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile

(3R,6R,7aS)-6-ethyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (PubChem CID 58604478) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is (3R,6R,7aS)-6-ethyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.

Molecular Properties

Compound Name(3R,6R,7aS)-6-ethyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
PubChem CID58604478
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name(3R,6R,7aS)-6-ethyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESCC[C@@]1(NC)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C10H15N3OS/c1-3-10(12-2)4-8-13(9(10)14)7(5-11)6-15-8/h7-8,12H,3-4,6H2,1-2H3/t7-,8+,10-/m1/s1
InChIKeyVIXMTDDHEUXNPS-KHQFGBGNSA-N
XLogP0.55
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aS)-6-ethyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The IUPAC name of (3R,6R,7aS)-6-ethyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (CID 58604478) is (3R,6R,7aS)-6-ethyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.
What is the SMILES notation for (3R,6R,7aS)-6-ethyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The canonical SMILES for (3R,6R,7aS)-6-ethyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is CC[C@@]1(NC)C[C@@H]2SC[C@@H](C#N)N2C1=O.
What is the InChIKey of (3R,6R,7aS)-6-ethyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The InChIKey is VIXMTDDHEUXNPS-KHQFGBGNSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-3-10(12-2)4-8-13(9(10)14)7(5-11)6-15-8/h7-8,12H,3-4,6H2,1-2H3/t7-,8+,10-/m1/s1.
What are the key properties of (3R,6R,7aS)-6-ethyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
(3R,6R,7aS)-6-ethyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile has a molecular weight of 225.32 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7aS)-6-ethyl-6-(methylamino)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is sourced from PubChem (CID 58604478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).