(3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid

C16H16F3N3O3S — CID 11406558

IUPAC(3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CS[C@H]2C[C@](N)(Cc3ccccc3)C(=O)N12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15N3OS.C2HF3O2/c15-8-11-9-19-12-7-14(16,13(18)17(11)12)6-10-4-2-1-3-5-10;3-2(4,5)1(6)7/h1-5,11-12H,6-7,9,16H2;(H,6,7)/t11-,12+,14-;/m1./s1
InChIKeyFEQHMYAETYVSIP-LQDWTQKMSA-N
MW387.38 g/mol
LogP1.76
Rot. Bonds2

About (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid

(3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 11406558) has the molecular formula C16H16F3N3O3S and a molecular weight of 387.38 g/mol. Its IUPAC name is (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID11406558
Molecular FormulaC16H16F3N3O3S
Molecular Weight387.38 g/mol
Exact Mass387.09
IUPAC Name(3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CS[C@H]2C[C@](N)(Cc3ccccc3)C(=O)N12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15N3OS.C2HF3O2/c15-8-11-9-19-12-7-14(16,13(18)17(11)12)6-10-4-2-1-3-5-10;3-2(4,5)1(6)7/h1-5,11-12H,6-7,9,16H2;(H,6,7)/t11-,12+,14-;/m1./s1
InChIKeyFEQHMYAETYVSIP-LQDWTQKMSA-N
XLogP1.76
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 11406558) is (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@@H]1CS[C@H]2C[C@](N)(Cc3ccccc3)C(=O)N12.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is FEQHMYAETYVSIP-LQDWTQKMSA-N. The full InChI is InChI=1S/C14H15N3OS.C2HF3O2/c15-8-11-9-19-12-7-14(16,13(18)17(11)12)6-10-4-2-1-3-5-10;3-2(4,5)1(6)7/h1-5,11-12H,6-7,9,16H2;(H,6,7)/t11-,12+,14-;/m1./s1.
What are the key properties of (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid?
(3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 387.38 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11406558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).