(3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride

C13H13ClFN3OS — CID 45269993

IUPAC(3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
SMILESCl.N#C[C@@H]1CS[C@H]2C[C@](N)(c3ccc(F)cc3)C(=O)N12
InChIInChI=1S/C13H12FN3OS.ClH/c14-9-3-1-8(2-4-9)13(16)5-11-17(12(13)18)10(6-15)7-19-11;/h1-4,10-11H,5,7,16H2;1H/t10-,11+,13+;/m1./s1
InChIKeyHWUAFXFNTPFJBV-CHZGQIEOSA-N
MW313.79 g/mol
LogP1.60
Rot. Bonds1

About (3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride

(3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride (PubChem CID 45269993) has the molecular formula C13H13ClFN3OS and a molecular weight of 313.79 g/mol. Its IUPAC name is (3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
PubChem CID45269993
Molecular FormulaC13H13ClFN3OS
Molecular Weight313.79 g/mol
Exact Mass313.05
IUPAC Name(3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
SMILESCl.N#C[C@@H]1CS[C@H]2C[C@](N)(c3ccc(F)cc3)C(=O)N12
InChIInChI=1S/C13H12FN3OS.ClH/c14-9-3-1-8(2-4-9)13(16)5-11-17(12(13)18)10(6-15)7-19-11;/h1-4,10-11H,5,7,16H2;1H/t10-,11+,13+;/m1./s1
InChIKeyHWUAFXFNTPFJBV-CHZGQIEOSA-N
XLogP1.60
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6S,7aS)-6-amino-5-oxo-6-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 11551087
(3R,6R,7aS)-6-amino-5-oxo-6-(2-phenylethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 11558851
(3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
CID 11688154
N-[(2-Fluorophenyl)methyl]-7a-methyl-5-oxohexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24980557
(3R,6R,7aS)-5-oxo-6-(phenethylamino)hexahydropyrrolo[2,1-b]thiazole-3-carbonitrile
CID 45269995
N-[1-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42904681
(3R,6R,7aS)-6-Amino-6-benzyl-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile trifluoroacetate
CID 11406558
(3R,6R,7aS)-6-amino-6-benzyl-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 11406559
(3R,6S,7aS)-6-amino-5-oxo-6-phenylhexahydropyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 11551088
(3R,6R,7aS)-6-amino-5-oxo-6-phenethylhexahydropyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 11558852
(3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carbonitrile hydrochloride
CID 45269994
6-Amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
CID 56664411

Frequently Asked Questions

What is the IUPAC name of (3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The IUPAC name of (3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride (CID 45269993) is (3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride.
What is the SMILES notation for (3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The canonical SMILES for (3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride is Cl.N#C[C@@H]1CS[C@H]2C[C@](N)(c3ccc(F)cc3)C(=O)N12.
What is the InChIKey of (3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The InChIKey is HWUAFXFNTPFJBV-CHZGQIEOSA-N. The full InChI is InChI=1S/C13H12FN3OS.ClH/c14-9-3-1-8(2-4-9)13(16)5-11-17(12(13)18)10(6-15)7-19-11;/h1-4,10-11H,5,7,16H2;1H/t10-,11+,13+;/m1./s1.
What are the key properties of (3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
(3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride has a molecular weight of 313.79 g/mol, XLogP of 1.60, 1 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-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride is sourced from PubChem (CID 45269993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).