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

C13H12FN3OS — CID 56664411

IUPAC6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESN#CC1CSC2CC(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
InChIKeyDNYOPQPULCIQLP-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.18
Rot. Bonds1

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

6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (PubChem CID 56664411) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is 6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.

Molecular Properties

Compound Name6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
PubChem CID56664411
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Name6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESN#CC1CSC2CC(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
InChIKeyDNYOPQPULCIQLP-UHFFFAOYSA-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 6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The IUPAC name of 6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (CID 56664411) is 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 6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The canonical SMILES for 6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is N#CC1CSC2CC(N)(c3ccc(F)cc3)C(=O)N12.
What is the InChIKey of 6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The InChIKey is DNYOPQPULCIQLP-UHFFFAOYSA-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.
What are the key properties of 6-amino-6-(4-fluorophenyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
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 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 56664411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).