(3R,6S,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile

C7H9N3OS — CID 45273413

IUPAC(3R,6S,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESN#C[C@@H]1CS[C@H]2C[C@H](N)C(=O)N12
InChIInChI=1S/C7H9N3OS/c8-2-4-3-12-6-1-5(9)7(11)10(4)6/h4-6H,1,3,9H2/t4-,5+,6+/m1/s1
InChIKeyTWOWDZYZUGVKFR-SRQIZXRXSA-N
MW183.24 g/mol
LogP-0.49
Rot. Bonds

About (3R,6S,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile

(3R,6S,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (PubChem CID 45273413) has the molecular formula C7H9N3OS and a molecular weight of 183.24 g/mol. Its IUPAC name is (3R,6S,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.

Molecular Properties

Compound Name(3R,6S,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
PubChem CID45273413
Molecular FormulaC7H9N3OS
Molecular Weight183.24 g/mol
Exact Mass183.05
IUPAC Name(3R,6S,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESN#C[C@@H]1CS[C@H]2C[C@H](N)C(=O)N12
InChIInChI=1S/C7H9N3OS/c8-2-4-3-12-6-1-5(9)7(11)10(4)6/h4-6H,1,3,9H2/t4-,5+,6+/m1/s1
InChIKeyTWOWDZYZUGVKFR-SRQIZXRXSA-N
XLogP-0.49
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 11715517
(3R,6R,7aS)-6-(cyclopentylamino)-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile
CID 45272544
(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
6-Amino-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile trifluoroacetate
CID 22238407
(3R,6R,7aS)-6-amino-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile trifluoroacetate
CID 67136333
(3R,6R,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 161006626
(3R,6R,7aS)-6-amino-6-methyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
CID 11521257
(3R,6R)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
CID 11586586
3-acetyl-6-(methylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one
CID 20671633
[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamic acid
CID 21015083

Frequently Asked Questions

What is the IUPAC name of (3R,6S,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The IUPAC name of (3R,6S,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (CID 45273413) is (3R,6S,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.
What is the SMILES notation for (3R,6S,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The canonical SMILES for (3R,6S,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is N#C[C@@H]1CS[C@H]2C[C@H](N)C(=O)N12.
What is the InChIKey of (3R,6S,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The InChIKey is TWOWDZYZUGVKFR-SRQIZXRXSA-N. The full InChI is InChI=1S/C7H9N3OS/c8-2-4-3-12-6-1-5(9)7(11)10(4)6/h4-6H,1,3,9H2/t4-,5+,6+/m1/s1.
What are the key properties of (3R,6S,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
(3R,6S,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile has a molecular weight of 183.24 g/mol, XLogP of -0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is sourced from PubChem (CID 45273413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).