6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride

C9H14ClN3OS — CID 56681444

IUPAC6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
SMILESCCC1(N)CC2SCC(C#N)N2C1=O.Cl
InChIInChI=1S/C9H13N3OS.ClH/c1-2-9(11)3-7-12(8(9)13)6(4-10)5-14-7;/h6-7H,2-3,5,11H2,1H3;1H
InChIKeyZQQFPPKMYZHMHI-UHFFFAOYSA-N
MW247.75 g/mol
LogP0.71
Rot. Bonds1

About 6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride

6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride (PubChem CID 56681444) has the molecular formula C9H14ClN3OS and a molecular weight of 247.75 g/mol. Its IUPAC name is 6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
PubChem CID56681444
Molecular FormulaC9H14ClN3OS
Molecular Weight247.75 g/mol
Exact Mass247.05
IUPAC Name6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
SMILESCCC1(N)CC2SCC(C#N)N2C1=O.Cl
InChIInChI=1S/C9H13N3OS.ClH/c1-2-9(11)3-7-12(8(9)13)6(4-10)5-14-7;/h6-7H,2-3,5,11H2,1H3;1H
InChIKeyZQQFPPKMYZHMHI-UHFFFAOYSA-N
XLogP0.71
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6S,7aS)-6-amino-5-oxo-6-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 11594120
(3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 11644466
(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
(3R,6R,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 11715517
(3R,6S,7aS)-6-amino-6-[(2S)-butan-2-yl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 45273408
(3R,6S,7aS)-6-amino-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile
CID 45273413
(3R,6R,7aS)-6-amino-6-isobutyl-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 11245133
(3R,6S,7aS)-6-amino-6-isopropyl-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 11594121
(3R,6R,7aS)-6-amino-6-ethyl-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 11644467
(3R,6R,7aS)-6-amino-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 11715518
(3R,6S,7aS)-6-Amino-6-((S)-sec-butyl)-5-oxo-hexahydro-pyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 45273409
(3R,6R,7aS)-6-amino-6-methyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
CID 11521257

Frequently Asked Questions

What is the IUPAC name of 6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The IUPAC name of 6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride (CID 56681444) is 6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride.
What is the SMILES notation for 6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The canonical SMILES for 6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride is CCC1(N)CC2SCC(C#N)N2C1=O.Cl.
What is the InChIKey of 6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The InChIKey is ZQQFPPKMYZHMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS.ClH/c1-2-9(11)3-7-12(8(9)13)6(4-10)5-14-7;/h6-7H,2-3,5,11H2,1H3;1H.
What are the key properties of 6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride has a molecular weight of 247.75 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride is sourced from PubChem (CID 56681444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).