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

C11H18ClN3OS — CID 11701806

IUPAC(3R,6R,7aS)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
SMILESCC(C)C[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.Cl
InChIInChI=1S/C11H17N3OS.ClH/c1-7(2)3-11(13)4-9-14(10(11)15)8(5-12)6-16-9;/h7-9H,3-4,6,13H2,1-2H3;1H/t8-,9+,11-;/m1./s1
InChIKeyVKOCQVMCFSSTGT-GITWGATASA-N
MW275.81 g/mol
LogP1.35
Rot. Bonds2

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

(3R,6R,7aS)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride (PubChem CID 11701806) has the molecular formula C11H18ClN3OS and a molecular weight of 275.81 g/mol. Its IUPAC name is (3R,6R,7aS)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(3R,6R,7aS)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
PubChem CID11701806
Molecular FormulaC11H18ClN3OS
Molecular Weight275.81 g/mol
Exact Mass275.09
IUPAC Name(3R,6R,7aS)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
SMILESCC(C)C[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.Cl
InChIInChI=1S/C11H17N3OS.ClH/c1-7(2)3-11(13)4-9-14(10(11)15)8(5-12)6-16-9;/h7-9H,3-4,6,13H2,1-2H3;1H/t8-,9+,11-;/m1./s1
InChIKeyVKOCQVMCFSSTGT-GITWGATASA-N
XLogP1.35
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.81
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,6R,7aS)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aS)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The IUPAC name of (3R,6R,7aS)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride (CID 11701806) is (3R,6R,7aS)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride.
What is the SMILES notation for (3R,6R,7aS)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The canonical SMILES for (3R,6R,7aS)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride is CC(C)C[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.Cl.
What is the InChIKey of (3R,6R,7aS)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The InChIKey is VKOCQVMCFSSTGT-GITWGATASA-N. The full InChI is InChI=1S/C11H17N3OS.ClH/c1-7(2)3-11(13)4-9-14(10(11)15)8(5-12)6-16-9;/h7-9H,3-4,6,13H2,1-2H3;1H/t8-,9+,11-;/m1./s1.
What are the key properties of (3R,6R,7aS)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
(3R,6R,7aS)-6-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride has a molecular weight of 275.81 g/mol, XLogP of 1.35, 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-amino-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride is sourced from PubChem (CID 11701806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).