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

C8H11N3OS — CID 11521257

IUPAC(3R,6R,7aS)-6-amino-6-methyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESC[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C8H11N3OS/c1-8(10)2-6-11(7(8)12)5(3-9)4-13-6/h5-6H,2,4,10H2,1H3/t5-,6+,8-/m1/s1
InChIKeyVPADDFZLWGIZLD-GKROBHDKSA-N
MW197.26 g/mol
LogP-0.10
Rot. Bonds

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

(3R,6R,7aS)-6-amino-6-methyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (PubChem CID 11521257) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is (3R,6R,7aS)-6-amino-6-methyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.

Molecular Properties

Compound Name(3R,6R,7aS)-6-amino-6-methyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
PubChem CID11521257
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name(3R,6R,7aS)-6-amino-6-methyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESC[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C8H11N3OS/c1-8(10)2-6-11(7(8)12)5(3-9)4-13-6/h5-6H,2,4,10H2,1H3/t5-,6+,8-/m1/s1
InChIKeyVPADDFZLWGIZLD-GKROBHDKSA-N
XLogP-0.10
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 5-0.10
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-amino-6-methyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The IUPAC name of (3R,6R,7aS)-6-amino-6-methyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (CID 11521257) is (3R,6R,7aS)-6-amino-6-methyl-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-amino-6-methyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The canonical SMILES for (3R,6R,7aS)-6-amino-6-methyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is C[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.
What is the InChIKey of (3R,6R,7aS)-6-amino-6-methyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The InChIKey is VPADDFZLWGIZLD-GKROBHDKSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-8(10)2-6-11(7(8)12)5(3-9)4-13-6/h5-6H,2,4,10H2,1H3/t5-,6+,8-/m1/s1.
What are the key properties of (3R,6R,7aS)-6-amino-6-methyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
(3R,6R,7aS)-6-amino-6-methyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile has a molecular weight of 197.26 g/mol, XLogP of -0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7aS)-6-amino-6-methyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is sourced from PubChem (CID 11521257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).