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

C13H13N3OS — CID 11551088

IUPAC(3R,6S,7aS)-6-amino-5-oxo-6-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESN#C[C@@H]1CS[C@H]2C[C@](N)(c3ccccc3)C(=O)N12
InChIInChI=1S/C13H13N3OS/c14-7-10-8-18-11-6-13(15,12(17)16(10)11)9-4-2-1-3-5-9/h1-5,10-11H,6,8,15H2/t10-,11+,13+/m1/s1
InChIKeyJLVIFCRNCBRFRS-MDZLAQPJSA-N
MW259.33 g/mol
LogP1.04
Rot. Bonds1

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

(3R,6S,7aS)-6-amino-5-oxo-6-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (PubChem CID 11551088) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is (3R,6S,7aS)-6-amino-5-oxo-6-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.

Molecular Properties

Compound Name(3R,6S,7aS)-6-amino-5-oxo-6-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
PubChem CID11551088
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name(3R,6S,7aS)-6-amino-5-oxo-6-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESN#C[C@@H]1CS[C@H]2C[C@](N)(c3ccccc3)C(=O)N12
InChIInChI=1S/C13H13N3OS/c14-7-10-8-18-11-6-13(15,12(17)16(10)11)9-4-2-1-3-5-9/h1-5,10-11H,6,8,15H2/t10-,11+,13+/m1/s1
InChIKeyJLVIFCRNCBRFRS-MDZLAQPJSA-N
XLogP1.04
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.04
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-5-oxo-6-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The IUPAC name of (3R,6S,7aS)-6-amino-5-oxo-6-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (CID 11551088) is (3R,6S,7aS)-6-amino-5-oxo-6-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.
What is the SMILES notation for (3R,6S,7aS)-6-amino-5-oxo-6-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The canonical SMILES for (3R,6S,7aS)-6-amino-5-oxo-6-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is N#C[C@@H]1CS[C@H]2C[C@](N)(c3ccccc3)C(=O)N12.
What is the InChIKey of (3R,6S,7aS)-6-amino-5-oxo-6-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The InChIKey is JLVIFCRNCBRFRS-MDZLAQPJSA-N. The full InChI is InChI=1S/C13H13N3OS/c14-7-10-8-18-11-6-13(15,12(17)16(10)11)9-4-2-1-3-5-9/h1-5,10-11H,6,8,15H2/t10-,11+,13+/m1/s1.
What are the key properties of (3R,6S,7aS)-6-amino-5-oxo-6-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
(3R,6S,7aS)-6-amino-5-oxo-6-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile has a molecular weight of 259.33 g/mol, XLogP of 1.04, 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-5-oxo-6-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is sourced from PubChem (CID 11551088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).