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

C13H12FN3OS — CID 45269994

IUPAC(3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESN#C[C@@H]1CS[C@H]2C[C@](N)(c3ccc(F)cc3)C(=O)N12
InChIInChI=1S/C13H12FN3OS/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/t10-,11+,13+/m1/s1
InChIKeyDNYOPQPULCIQLP-MDZLAQPJSA-N
MW277.32 g/mol
LogP1.18
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

(3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (PubChem CID 45269994) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 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.

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
PubChem CID45269994
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
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
SMILESN#C[C@@H]1CS[C@H]2C[C@](N)(c3ccc(F)cc3)C(=O)N12
InChIInChI=1S/C13H12FN3OS/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/t10-,11+,13+/m1/s1
InChIKeyDNYOPQPULCIQLP-MDZLAQPJSA-N
XLogP1.18
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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?
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 (CID 45269994) is (3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.
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?
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 is 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?
The InChIKey is DNYOPQPULCIQLP-MDZLAQPJSA-N. The full InChI is InChI=1S/C13H12FN3OS/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/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?
(3R,6S,7aS)-6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile has a molecular weight of 277.32 g/mol, XLogP of 1.18, 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 is sourced from PubChem (CID 45269994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).